Results for:
Species: Burkholderia xenovorans LMG 21463

Signature

3-methylbutan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Isobutylcarbinol

isopentylalcohol

Isopentylalkohol

ISOAMYLALCOHOL

Isopentanol

Alcool isoamylique

Fuseloel

Isoamylol

Isobutyl carbinol

Isopentyl alcohol

PHTQWCKDNZKARW-UHFFFAOYSA-N

Amylowy alkohol

Fermentation amyl alcohol

Iso-amylalkohol

Isoamyl alcohol

Isoamyl alkohol

isoamyl-alcohol

Alcool amilico

Primary isoamyl alcohol

3-methylbutanoI

3-Methylbutanol

Fusel Oil

AC1Q7CHF

Iso-amyl alcohol

potato-spirit oil

ACMC-1ADLL

Huile de fusel

i-Amyl Alcohol

Isoamyl alcohol, primary

3-Methylbutanol, analytical standard

DEM9NIT1J4

3-methyl butanol

3-methyl-Butanol

3-Metil-butanolo

AC1L1L9D

AC1Q1PG0

ISOAMYL ALCOHOL, ACS

Alcool isoamylique [French]

isopentan-1-ol

UNII-DEM9NIT1J4

Alcool amilico [Italian]

Amylowy alkohol [Polish]

Iso-amylalkohol [German]

Isoamyl alcohol (natural)

KSC175S7D

1-Hydroxy-3-Methylbutane

7340AF

Isoamyl alkohol [Czech]

NATURAL ISOAMYL ALCOHOL - TECHNICAL GRADE

NSC1029

NSC7905

CTK0H5971

HMDB06007

HSDB 605

I0289

Isoamyl alcohol (primary and secondary)

NATURAL ISOAMYL ALCOHOL P & F

QSPL 002

3-methylbutane-1-ol

CHEMBL372396

DB02296

Isopentyl alcohol (8CI)

2-Methyl-4-butanol

3-methyl 1-butanol

3-Methyl-1-butanol

3-Methylbutan-1-ol

C07328

CCRIS 8806

ZINC896830

DTXSID3025469

FEMA Number 2057

Jsp001579

LP092178

LS-2837

NSC 1029

NSC-1029

NSC-7905

OR034211

OR210114

STL282718

UNII-2NK7O363Q6 component PHTQWCKDNZKARW-UHFFFAOYSA-N

ZB015111

3-Metil-butanolo [Italian]

Butanol, 3-methyl-

CHEBI:15837

DSSTox_CID_5469

3-Methyl-1-butanol, analytical standard

AN-22920

ANW-18132

DSSTox_GSID_25469

Isoamyl alcohol (3-methyl butanol)

KB-70935

3-Methyl-Butan-1-Ol

DSSTox_RID_77799

LMFA05000108

Magnesium bis(3-methylbutan-1-olate)

Methyl-3-butan-1-ol

MFCD00002934

ZINC00896830

AI3-15288

Isoamyl alcohol, >=98%, FG

RTR-003692

TR-003692

3-METHYL-1-BUTANOL, REAG

AKOS000118739

FEMA No. 2057

FT-0616032

TRA-0206228

1-Butanol, 3-methyl-

3-Methyl-1-butanol, mixture of isomers

Butan-1-ol, 3-methyl

I14-14690

Z955123582

Isoamyl alcohol, natural, >=98%, FG

Tox21_302359

WLN: Q2Y1 & 1

123-51-3

F0001-0367

3-Methyl-1-butanol, 98%

3-METHYL-BUTAN-(1)-OL

6423-06-9

MCULE-7411270401

NCGC00255329-01

CAS-123-51-3

EINECS 204-633-5

EINECS 229-179-5

3-Methyl-1-butanol, anhydrous, >=99%

3-Methyl-1-butanol, United States Pharmacopeia (USP) Reference Standard

3-Methyl-1-butanol, technical grade, 95%

3-Methylbutanol, BioReagent, for molecular biology, >=98.5%

1973-EP2281899A2

1973-EP2316937A1

3-Methyl-1-butanol, LR, >=98%

3-Methyl-1-butanol, reagent grade, 98%

MolPort-001-793-103

123-51-3 (Parent)

74374-EP2269986A1

74374-EP2308857A1

74374-EP2380568A1

3-Methyl-1-butanol, biotech. grade, >=99%

3-Methyl-1-butanol, ReagentPlus(R), >=99%

117932-EP2287147A2

117932-EP2298768A1

6423-06-9 (magnesium salt)

3-Methyl-1-butanol, ACS reagent, >=98.5%

3-Methyl-1-butanol, JIS special grade, >=98.0%

3-Methyl-1-butanol, SAJ first grade, >=96.0%

3-Methylbutanol, BioUltra, for molecular biology, >=99.0% (GC)

3-Methyl-1-butanol, p.a., 99.8%

3-Methyl-1-butanol, ACS, 98.5% min. 500ml

3-Methylbutanol, puriss. p.a., ACS reagent, >=98.5% (GC)

3-Methylbutanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.5%

InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H

IUPAC name

3-methylbutan-1-ol

SMILES

CC(C)CCO

Inchi

InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

Formula

(CH₃)₂CHCH₂CH₂OH

PubChem ID

31260

Molweight

88.15

LogP

1.09

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols Alcohol

mVOC Specific Details

Volatilization

The Henry's Law constant for isopentanol is 1.41X10-5 atm-cu m/mol(1). Using this value for the Henry's Law constant, one can estimate that the volatilization half-life of isopentanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 2.55 days(2). Similarly, the half-life of isopentanol in a model lake 1 m deep with a 0.05 m/s current and a 0.5 m/s wind is 21 days(2). In view of isopentanol's relatively high vapor pressure, 2.37 mm Hg at 25 deg C(3) and moderate Henry's Law constant and low adsorptivity to soil, isopentanol would be expected to volatilize from dry and moist soil(SRC).
Literature: (1) Butler JAV et al; J Chem Soc 1935: 280-5 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 15 (1982) (3) Riddick JA et al; Organic Solvents 4th ed; pp. 221-2 NY: Wiley (1986)

Soil Adsorption

The Koc for isopentanol estimated from its water solubility, 26.7 mg/L(1), using recommended regression equations are 720(2) and 679(4). However, the chemicals used in developing these equations were mainly pesticides and their structures are not similar to isopentanol. The Koc for isopentanol estimated from molecular structure is 4(3). This should be a reasonable estimate for the Koc because it is close to the experimental value for the structurally similar chemical, 1-pentanol, 1.6(6). According to a suggested classification scheme(5), the estimated Kocs based on molecular structure suggests that isopentanol is very highly mobile in soil(SRC).
Literature: (1) Riddick JA et al; Organic Solvents 4th ed; pp. 211-2 NY: Wiley (1986) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 4 (1982) (3) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (4) Wauchope RD et al; Rev Environ Contam Toxicol 123: 1-155 (1991) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) Gerstl Z, Helling CS; J Environ Sci Health B22: 55-69 (1987)

Vapor Pressure

Pressure	Reference
2.37 mm Hg @ 25 deg C	Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 211

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Chryseobacterium Sp. AD48	na	na	Tyc et al., 2015
Bacteria	Legionella Pneumophila	could serve as potential biomarkers to distinguish between viruses and bacteria		Qader et al., 2015
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Fungi	Muscodor Albus CZ-621		rye grains	Corcuff et al., 2011
Fungi	Muscodor Crispans		Wild pineapple plant, Ananas ananassoides	Mitchell et al., 2010
Fungi	Phoma Sp.	n/a		Strobel et al., 2014
Fungi	Phomopsis Sp.	na	endophyte of Odontoglossum sp.	Singh et al., 2011
Fungi	Trichoderma Atroviride	n/a		Crutcher et al., 2013
Fungi	Trichoderma Virens	n/a		Crutcher et al., 2013
Bacteria	Arthrobacter Agilis UMCV2	na	rhizosphere of maize plants	VelÃ¡zquez-Becerra et al.,2011
Fungi	Aspergillus Flavus	n/a		Stotzky and Schenk, 1976
Fungi	Boletus Variegatus	n/a		Stotzky and Schenk, 1976
Fungi	Neurospora Sitophila ATCC 46892	n/a		Pastore et al.,1994
Fungi	Neurospora Sp.	n/a		Pastore et al.,1994
Bacteria	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Anthina LMG 20980	n/a		Blom et al., 2011
Bacteria	Burkholderia Caledonica LMG 19076	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222 358		Rhizosphere	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	n/a		Blom et al., 2011
Bacteria	Burkholderia Glathei LMG 14190	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a		Blom et al., 2011
Bacteria	Burkholderia Kururiensis LMG 19447	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 6993	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Sacchari LMG 19450	n/a		Blom et al., 2011
Bacteria	Burkholderia Sordidicola LMG 22029	n/a		Blom et al., 2011
Bacteria	Burkholderia Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Thailandensis LMG 20219	n/a		Blom et al., 2011
Bacteria	Burkholderia Tropica LMG 22274	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Cellulomonas Uda	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Cupriavidus Necator LMG 1199	n/a		Blom et al., 2011
Bacteria	Enterobacter Agglomerans		Amherst collection	Epsky et al. 1998
Bacteria	Enterobacter Cloacae	n/a		Arnold and Senter, 1998
Bacteria	Enterobacter Cloacae SM 639	na	ubiquitary,intestinal	Schoeller et al., 1997
Bacteria	Escherichia Coli	n/a		Tait et al., 2014
Bacteria	Escherichia Coli ATCC15547		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Haemophilus Influenzae		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Klebsiella Pneumoniae	n/a		Tait et al., 2014
Bacteria	Klebsiella Pneumoniae ATCC 13883			Rees et al. 2017
Bacteria	L Isteria Monocytogenes	n/a		Arnold and Senter, 1998
Bacteria	Lactobacillus Casei		fermented milk	Gallegos et al. 2017
Bacteria	Lactobacillus Lactis Subsp. Cremoris		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Lactis Subsp. Lactis		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Paracasei Subsp Paracasei		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Legionella Pneumophila		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Limnobacter Thiooxidans LMG 19593	n/a		Blom et al., 2011
Bacteria	Moraxella Catarrhalis		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2013
Bacteria	Pandoraea Norimbergensis LMG 18379	n/a		Blom et al., 2011
Bacteria	Pseudomonas Aeruginosa	n/a		Arnold and Senter, 1998
Bacteria	Pseudomonas Chlororaphis	n/a		Blom et al., 2011
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Pseudomonas Perolens ATCC 10757	na	sterile fish muscle (Sebastes melanops)	Miller et al., 1973
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Salmonella Enteritidis	n/a		Arnold and Senter, 1998
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Staphylococcus Aureus	n/a		Tait et al., 2014
Bacteria	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Bacteria	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al., 2011
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011
Bacteria	Streptomyces Albidoflavus AMI 246	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus ETH 22014	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 28832	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor ATCC 21666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor DSM 40233	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes IFO 13814	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus ATCC 23345	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus IFO 13849	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ETH 1666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Murinus DSM 40091	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Murinus NRRL 8171	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 6445	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 7437	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Rishiriensis AMI 224	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Spp. AMI 240	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a		Schoeller et al., 2002
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013
Fungi	Aspergillus Candidus		compost	Fischer et al. 2052
Fungi	Aspergillus Fumigatus		compost	Fischer et al. 2052
Fungi	Aspergillus Fumigatus Strain FGSC A1163			Heddergott et al. 2014
Fungi	Aspergillus Ornatus	n/a		Meruva et al., 2004
Fungi	Aspergillus Versicolor			Schleibinger et al.,2005
Fungi	Aspergillus Versicolor Tiraboschi	na	damp indoor environments, food products	Sunesson et al., 1995
Fungi	Aspergillus Vesicolor		compost	Fischer et al. 2052
Fungi	Aureobasidium Pullulans FN868849	attracts wasps	isolated from apples (with lepidopteran orchard pests)	Davis et al., 2012
Fungi	Candida Shehatae		cacti, fruits, insects, natural habitats	Nout and Bartelt 1998
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Emericella Nidulans		compost	Fischer et al. 2052
Fungi	Eurotium Amstelodami			Schleibinger et al.,2005
Fungi	Fusarium Sp			Pierce et al. 1991
Fungi	Hansenula Holstii		whole beetles, beetle guts, loblolly pine	Brand et al. 1977
Fungi	Laccaria Bicolor	n/a		Mueller et al., 2013
Fungi	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al 1991
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2052
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Fungi	Paxillus Involutus MAJ	n/a		Mueller et al., 2013
Fungi	Paxillus Involutus NAU	n/a		Mueller et al., 2013
Fungi	Pencillium Chrysogenum	None	None	Meruva et al., 2004
Fungi	Penicillium Aurantiogriseum	n/a		Boerjesson et al., 1990
Fungi	Penicillium Brevicompactum			Schleibinger et al.,2005
Fungi	Penicillium Chrysogenum	n/a		Meruva et al., 2004
Fungi	Penicillium Clavigerum		compost	Fischer et al. 2052
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Corymbiferum			Pierce et al. 1991
Fungi	Penicillium Crustosum		compost	Fischer et al. 2052
Fungi	Penicillium Glabrum		compost	Fischer et al. 2052
Fungi	Penicillium Sp.	n/a		Bjurman et al., 1997
Fungi	Phialophora Fastigiata Conant	na	na	Sunesson et al., 1995
Fungi	Pholiota Squarrosa	n/a		Mueller et al., 2013
Fungi	Rhizopus Stolonifer	n/a		Meruva et al., 2004
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Fungi	Saccharomyces Cerevisiae CR1	control citrus black spot disease	fermentation processes	Toffano et al. 2017
Fungi	Scolulariopsis Brevicaulis			Pierce et al. 1991
Fungi	Stropharia Rugosoannulata	n/a		Mueller et al., 2013
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Trichoderma Viride	n/a		Mueller et al., 2013
Fungi	Tuber Aestivum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Tuber Borchii	n/a		Splivallo et al., 2007
Fungi	Tuber Excavatum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Indicum	n/a		Splivallo et al., 2007
Fungi	Tuber Melanosporum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Verticillium Longisporum	n/a		Mueller et al., 2013
Fungi	Xylaria Sp.	phytotoxic on the seed germination, root elongation and seedling respiration of Am. Hypochondriacus and S. lycopersicum	Haematoxylon brasiletto, Morelos, Mexico	SÃ¡nchez-Ortiz et al., 2016
Fungi	Ampelomyces Sp. F-a-3	na	na	Naznin et al., 2014
Fungi	Phoma Sp. GS8-3	na	na	Naznin et al., 2014
Fungi	Geotrichum Candidum		compost mixed with milky fermented product	Zirbes et al. 2014
Bacteria	Actinomycetes Spp.	Is an attractant of the Caribbean fruit fly Anastrepha suspensa.		Schulz and Dickschat, 2007
Bacteria	Proteus Hauseri JN092591	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	na	Asari et al., 2016
Bacteria	Lactobacillus Rhamnosus LSL 212	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Serratia Odorifera DSM 4582	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans 568	n/a		Weise et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Bacteria	Lactobacillus Casei NCIB 8010	n/a		Tracey and Britz, 1989
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a		Tracey and Britz, 1989
Bacteria	Lactococcus Lactis DSM 20202	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Cremoris DSM 20346	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos B66	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 19	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 30	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 36	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 37D	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 7B	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20252	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20255	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20257	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos Lc5x	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a		Tracey and Britz, 1989
Bacteria	Pediococcus Damnosus DSM 20331	n/a		Tracey and Britz, 1989
Bacteria	Proteus Vulgaris Sp.	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	na	na	Su et al., 2016
Bacteria	Pseudomonas Putida BP25	na	black pepper root	Sheoran et al., 2015
Bacteria	Pseudomonas Putida BP25R	positive influence of the plant root growth and protection against soil-borne pathogens		Sheoran et al., 2015
Fungi	Verticillium Longisporum		collection TU Graz	Rybakova et al. 2017
Bacteria	Clostridium Sp.	n/a		Stotzky and Schenk, 1976
Bacteria	Coagulase-negative Staphylococci	n/a		Hettinga et al., 2008
Bacteria	Escherichia Coli		milk of cows	Hettinga et al 2010
Bacteria	Serratia Proteamaculans 94	na	spoiled meat	Popova et al., 2014
Bacteria	Streptococcus Dysgalactiae	n/a		Hettinga et al., 2008
Fungi	Chalaropsis Thielaviodes			Collins 1961
Fungi	Trichoderma Viride			Hung et al., 2013

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Chryseobacterium Sp. AD48	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Legionella Pneumophila	blood culture	SPME/GC-MS	No
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Fungi	Ascocoryne Sarcoides NRRL 50072	Minimal medium	PTR-MS and SPME GC-MS
Fungi	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS
Fungi	Muscodor Albus CZ-621		Headspace sampler/GC-MS	Yes
Fungi	Muscodor Crispans	potato dextrose agar	SPME-GC-MS	Yes
Fungi	Phoma Sp.	n/a	Solid phase microextraction (SPME)
Fungi	Phomopsis Sp.	PDA medium	SPME-GC/MS	Yes
Fungi	Trichoderma Atroviride	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS
Bacteria	Arthrobacter Agilis UMCV2	LB medium	SPME-GC/MS	No
Fungi	Aspergillus Flavus	n/a	n/a
Fungi	Boletus Variegatus	n/a	n/a
Fungi	Neurospora Sitophila ATCC 46892	Malt extract	Headspace/gas chromatography
Fungi	Neurospora Sp.	Malt extract	Headspace/gas chromatography
Bacteria	Bacillus Cereus B-569	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Andropogonis LMG 2129	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Anthina LMG 20980	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caledonica LMG 19076	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222 358	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glathei LMG 14190	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Graminis LMG 18924	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Kururiensis LMG 19447	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 22485	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 6993	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sacchari LMG 19450	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sordidicola LMG 22029	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Terricola LMG 20594	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Thailandensis LMG 20219	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Tropica LMG 22274	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cellulomonas Uda	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum CV0	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Cupriavidus Necator LMG 1199	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Enterobacter Agglomerans	TSA	capillary GC	no
Bacteria	Enterobacter Cloacae		HS-SPME/GC-MS
Bacteria	Enterobacter Cloacae SM 639	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Escherichia Coli	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Escherichia Coli ATCC15547	TS broth	GC-MS Super Q	no
Bacteria	Escherichia Coli OP50	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Haemophilus Influenzae	blood culture medium	SPME-GC-MS	no
Bacteria	Klebsiella Pneumoniae	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Klebsiella Pneumoniae ATCC 13883	LB	SPME / GCxGC-TOFMS	no
Bacteria	L Isteria Monocytogenes		HS-SPME/GC-MS
Bacteria	Lactobacillus Casei	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Lactis Subsp. Cremoris	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Lactis Subsp. Lactis	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Paracasei Subsp Paracasei	MRS agar	GC-IMS	yes
Bacteria	Legionella Pneumophila	blood culture medium	SPME-GC-MS	no
Bacteria	Limnobacter Thiooxidans LMG 19593	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Moraxella Catarrhalis	blood culture medium	SPME-GC-MS	no
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria	Pandoraea Norimbergensis LMG 18379	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Aeruginosa		HS-SPME/GC-MS
Bacteria	Pseudomonas Chlororaphis	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Fluorescens WCS 417r	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Perolens ATCC 10757	Trypticase soil agar (BBL)	GC/MS
Bacteria	Pseudomonas Putida ISOf	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Salmonella Enteritidis		HS-SPME/GC-MS
Bacteria	Serratia Entomophilia A1MO2	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens MG1	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica HRO-C48	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica IC14	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Bacteria	Serratia Proteamaculans B5a	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Staphylococcus Aureus	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Bacteria	Staphylococcus Sciuri	869 liquid medium	SPME-GC/MS
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Streptomyces Albidoflavus AMI 246	n/a	n/a
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	n/a	n/a
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a	n/a
Bacteria	Streptomyces Antibioticus ETH 22014	n/a	n/a
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a	n/a
Bacteria	Streptomyces Aureofaciens ETH 28832	n/a	n/a
Bacteria	Streptomyces Coelicolor ATCC 21666	n/a	n/a
Bacteria	Streptomyces Coelicolor DSM 40233	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes IFO 13814	n/a	n/a
Bacteria	Streptomyces Griseus ATCC 23345	n/a	n/a
Bacteria	Streptomyces Griseus IFO 13849	n/a	n/a
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a	n/a
Bacteria	Streptomyces Hirsutus ETH 1666	n/a	n/a
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a	n/a
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a	n/a
Bacteria	Streptomyces Murinus DSM 40091	n/a	n/a
Bacteria	Streptomyces Murinus NRRL 8171	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 6445	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 7437	n/a	n/a
Bacteria	Streptomyces Rishiriensis AMI 224	n/a	n/a
Bacteria	Streptomyces Spp. AMI 240	n/a	n/a
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a	n/a
Bacteria	Thermomonospora Fusca DSM 43792	Nutrient agar CM3	GC/MS
Fungi	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Aspergillus Candidus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aspergillus Fumigatus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aspergillus Fumigatus Strain FGSC A1163	Brian`s broth, AMM, RPMI 1658	SPME / GC-MS
Fungi	Aspergillus Ornatus	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Aspergillus Versicolor	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Aspergillus Versicolor Tiraboschi	DG18	GC/MS
Fungi	Aspergillus Vesicolor	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aureobasidium Pullulans FN868849	Sabouraud Dextrose Agar	GC/FID	Yes
Fungi	Candida Shehatae	yeast malt agar	SPME, GC-MS	yes
Fungi	Chaetomium Globosum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Emericella Nidulans	yest extract sucrose	Tenax/GC-MS	no
Fungi	Eurotium Amstelodami	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Fusarium Sp		GC-FID	yes
Fungi	Hansenula Holstii	PYG	GC-MS	no
Fungi	Laccaria Bicolor	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Mortierella Isabellina	malt extact agar	diethyl extraction, GC-MS	no
Fungi	Paecilomyces Variotii	yest extract sucrose	Tenax/GC-MS	no
Fungi	Paecilomyces Variotii Bain	DG18,MEA	GC/MS
Fungi	Paxillus Involutus MAJ	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Paxillus Involutus NAU	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Pencillium Chrysogenum	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.	Yes
Fungi	Penicillium Aurantiogriseum	n/a	n/a
Fungi	Penicillium Brevicompactum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Penicillium Chrysogenum	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Penicillium Clavigerum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Commune Pitt	DG18,MEA	GC/MS
Fungi	Penicillium Corymbiferum		GC-FID	yes
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Glabrum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Sp.	n/a	n/a
Fungi	Phialophora Fastigiata Conant	DG18	GC/MS
Fungi	Pholiota Squarrosa	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Rhizopus Stolonifer	Potato dextrose agar and tobacco products.	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Fungi	Saccharomyces Cerevisiae CR1	YEPDA	GC/MS	no
Fungi	Scolulariopsis Brevicaulis		GC-FID	yes
Fungi	Stropharia Rugosoannulata	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Trichodema Pseudokoningii	Malt extract/Low medium	GC/MS
Fungi	Trichodema Viride	Low medium	GC/MS
Fungi	Trichoderma Viride	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Borchii	n/a	n/a
Fungi	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Verticillium Longisporum	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Xylaria Sp.	PDA medium	SPME-GC/MS	Yes
Fungi	Ampelomyces Sp. F-a-3	na	SPME-GC/MS	No
Fungi	Phoma Sp. GS8-3	na	SPME-GC/MS	No
Fungi	Geotrichum Candidum	medium 863	SPME-GC-MS	yes
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Proteus Hauseri JN092591	LB liquid	SPME-GC/MS
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	GC/MS	No
Bacteria	Lactobacillus Rhamnosus LSL 212	curd-based broth medium	GC/MS	Yes
Bacteria	Serratia Odorifera DSM 4582	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans 568	NBII	Headspace trapping/ GC-MS
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Bacteria	Lactobacillus Casei NCIB 8010	n/a	n/a
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a	n/a
Bacteria	Lactococcus Lactis DSM 20202	n/a	n/a
Bacteria	Leuconostoc Cremoris DSM 20346	n/a	n/a
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a	n/a
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a	n/a
Bacteria	Leuconostoc Oenos B66	n/a	n/a
Bacteria	Leuconostoc Oenos 19	n/a	n/a
Bacteria	Leuconostoc Oenos 30	n/a	n/a
Bacteria	Leuconostoc Oenos 36	n/a	n/a
Bacteria	Leuconostoc Oenos 37D	n/a	n/a
Bacteria	Leuconostoc Oenos 7B	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20252	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20255	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20257	n/a	n/a
Bacteria	Leuconostoc Oenos Lc5x	n/a	n/a
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a	n/a
Bacteria	Pediococcus Damnosus DSM 20331	n/a	n/a
Bacteria	Proteus Vulgaris Sp.	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	LB medium	SPME-GC/MS	No
Bacteria	Pseudomonas Putida BP25	Luria Bertani Agar	Headspace GC/MS	No
Bacteria	Pseudomonas Putida BP25R	TSB	Propak Q adsorbent trap/GC-MS
Fungi	Verticillium Longisporum	potato dextrose agar (PDA), Czapek Dox liquid culture	GC-MS / SPME	no
Bacteria	Clostridium Sp.	n/a	n/a
Bacteria	Coagulase-negative Staphylococci	Milk	HS-SPME/GC-MS
Bacteria	Escherichia Coli		GCMS DSQ	no
Bacteria	Serratia Proteamaculans 94	LB medium	SPME-GC/MS	No
Bacteria	Streptococcus Dysgalactiae	Milk	HS-SPME/GC-MS
Fungi	Chalaropsis Thielaviodes			no
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	Yes

2-phenylethanol

Mass-Spectra

Compound Details

Synonymous names

Hydroxyethylbenzene

Phenethylalcohol

Benzeneethanol

Benzylcarbinol

Benzylmethanol

betaphenylethyl alcohol

Benzenethanol

Phenylethanol

beta-Fenethylalkohol

Phenethanol

Phenylethyl alcohol

beta-Fenylethanol

beta-Phenylethanol

Phenethyl alcohol

WRMNZCZEMHIOCP-UHFFFAOYSA-N

2-Hydroxyethylbenzene

benzene-ethanol

Benzyl carbinol

beta-Phenylethyl alcohol

Mellol

PEL

Phenyl ethyl alcohol

2-PHENYLETHANOL

.beta.-Hydroxyethylbenzene

2-Phenethanol

2-Phenylethyl alcohol

AC1Q7CJQ

AC1Q7CJR

beta-PEA

2-Phenethyl alcohol

ACMC-1AZIH

b-pea

Phenethyl Alcohol-d5

Phenyl Ethanol(Natural)

.beta.-Fenethylalkohol

.beta.-Fenylethanol

.beta.-Phenylethanol

2-phenyl ethanol

2-PHENYL-ETHANOL

AC1L1LP9

AC1Q1HG6

beta-Fenethylalkohol [Czech]

.beta.-Phenethanol

.beta.-Phenylethyl alcohol

2-PEA

Methanol, benzyl-

Phenethyl alcohol (natural)

Phenylethyl Alcohol, pharmaceutical secondary standard; traceable to USP

Phenylethyl, beta- alcohol

SCHEMBL1838

.beta.-Phenethyl alcohol

2-Phenylethanol, USP

beta-Fenylethanol [Czech]

KSC237A2B

Phenylethyl alcohol (USP)

S992

PHENYLETHYL, B- ALCOHOL

BDBM85807

ML9LGA7468

P0084

W6811

WLN: Q2R

.beta.-PEA

AS00558

CHEMBL448500

DB02192

NE10237

Phenylethyl alcohol, United States Pharmacopeia (USP) Reference Standard

RL04267

1-Phenyl-2-ethanol

2-phenyl-1-ethanol

2-Phenylethan-1-Ol

bmse000659

C05853

D00192

HMS2093H05

HMS2233H06

HMS3374P04

HSDB 5002

UNII-ML9LGA7468

ZINC895934

2-(2-Hydroxyethyl)benzene

2-Phenylethanol, 99%

BC213746

DTXSID9026342

FEMA Number 2858

LS-2335

NSC_6054

NSC406252

NSC759116

OR034298

OR213561

OR262447

OR279817

SBB040879

STL281950

ZB015067

A832606

CHEBI:49000

DSSTox_CID_6342

Ethanol, 2-phenyl-

AC-18484

AK-59815

AN-23631

ANW-13578

Caswell No. 655C

DSSTox_GSID_26342

EBD2219942

KB-59529

Rose oil (Salt/Mix)

SC-46713

STOCK1N-73254

DSSTox_RID_78104

MFCD00002886

ZINC00895934

AI3-00744

CCG-213419

NSC 406252

NSC-406252

NSC-759116

RTR-037232

ST50214476

TR-037232

AKOS000249688

EPA Pesticide Chemical Code 001503

I01-4509

Q-200318

BRN 1905732

FEMA No. 2858

MLS001066349

MLS001336026

SMR000059156

60-12-8

Z234896351

EN300-19347

ETHYL, 2-HYDROXY-1-PHENYL-

Tox21_113544

Tox21_201322

Tox21_303383

F0001-1575

Phenethyl alcohol, >=99%, FCC, FG

.beta.-P.E.A.

CAS_60-12-8

CAS-60-12-8

1321-27-3

MCULE-8439044075

NCGC00166215-01

NCGC00166215-02

NCGC00166215-03

NCGC00166215-05

NCGC00257347-01

NCGC00258874-01

AB00698274_05

EINECS 200-456-2

Pharmakon1600-01505398

2-Phenylethanol, 98% 250g

Phenethyl alcohol, natural, >=99%, FCC, FG

SR-01000763553

Tox21_113544_1

SBI-0206858.P001

2-Phenylethanol, >=99.0% (GC)

MolPort-000-872-041

12472-EP2287158A1

12472-EP2311801A1

12472-EP2316826A1

12472-EP2372017A1

37330-EP2284157A1

37330-EP2311802A1

37330-EP2311803A1

37330-EP2371814A1

47427-EP2295426A1

47427-EP2295427A1

47427-EP2305673A1

47427-EP2308877A1

47427-EP2311834A1

47427-EP2374783A1

66877-EP2270505A1

66877-EP2281823A2

66877-EP2292612A2

66877-EP2295406A1

66877-EP2298731A1

66877-EP2298772A1

66877-EP2308839A1

196135-EP2272972A1

196135-EP2272973A1

196135-EP2277872A1

SR-01000763553-2

4-06-00-03067 (Beilstein Handbook Reference)

0DE4CADC-AB8A-4038-BD6F-EBD009885652

InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H

IUPAC name

2-phenylethanol

SMILES

C1=CC=C(C=C1)CCO

Inchi

InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

Formula

C₈H₁₀O

PubChem ID

6054

Molweight

122.167

LogP

1.49

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Alcohols Alcohol

mVOC Specific Details

Volatilization

The Henry's Law constant for 2-phenylethanol estimated from its vapor pressure, 0.0868 mm Hg at 25 deg C(1), and water solubility, 16,000 mg/L(2), is 1.5X10-7 atm-cu m/mol(SRC). Using this value for the Henry's Law constant, one can estimate a volatilization half-life of 2-phenylethanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 46.5 days(3,SRC). 2-Phenylethanol's relatively low Henry's Law constant and vapor pressure suggest that volatilization from moist and dry soil surfaces will be minimal(SRC).
Literature: (1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds NY, NY: Amer Inst for Phys Prop Data (1989) (2) Valvani SC et al; J Pharm Sci 70: 502-7 (1981) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 15 (1982)

Soil Adsorption

Using an estimation method based on molecular connectivity indices(1), the Koc for 2-phenylethanol is estimated to be 29(SRC). According to a suggested classification scheme(2), this Koc value suggests that 2-phenylethanol will have very high mobility in soil(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 28: 459-65 (1992) (2) Swann RL et al; Res Rev 85: 23 (1983)

Vapor Pressure

Pressure	Reference
8.68X10-2 mm Hg @ 25 deg C /from experimentally derived coefficients/	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Staphylococcus Aureus		National collection of type cultures (NCTC) UK	Tait et al., 2014
Bacteria	Staphylococcus Aureus	n/a		Preti et. al., 2009
Fungi	Aspergillus Sp.			Seifert and Kling 1982
Fungi	Chaetomium Globosum			Kikuchi et al. 1983
Fungi	Fusarium Sp.			Takeuchi et al. 2012
Fungi	Hypoxylon Anthochroum			Ulloa-Benitez et al. 2016
Fungi	Lasiodiplodia Theobromae			Matsumoto and Nago 1994
Fungi	Penicillium Spp			Brock and Dickschat 2013
Fungi	Trichoderman Sp.			Stoppacher et al. 2010
Fungi	Tuber Spp			Splivallo et al. 2007
Bacteria	Arctic Bacterium	n/a		Schulz and Dickschat, 2007
Bacteria	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Caledonica LMG 19076	n/a		Blom et al., 2011
Bacteria	Burkholderia Caribensis LMG 18531	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222 358		Rhizosphere	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a		Blom et al., 2011
Bacteria	Burkholderia Kururiensis LMG 19447	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 6993	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Sacchari LMG 19450	n/a		Blom et al., 2011
Bacteria	Burkholderia Sordidicola LMG 22029	n/a		Blom et al., 2011
Bacteria	Burkholderia Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Thailandensis LMG 20219	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Cellulomonas Uda	n/a		Blom et al., 2011
Bacteria	Chondromyces Crocatus Cm C2	n/a		Schulz et al., 2004
Bacteria	Chondromyces Crocatus Cm C5	n/a		Schulz et al., 2004
Bacteria	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Citrobacter Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Corynebacterium Accolens V12028		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Jeikeum V12131		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Jeikeum V12209		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Minutissimum ATCC 23348		clinical isolate,trunk of adult female	Lemfack et al. 2016
Bacteria	Corynebacterium Striatum RV2		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Striatum V6894		clinical isolate	Lemfack et al. 2016
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a		Dickschat et al., 2005_3
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a		Dickschat et al., 2005_4
Bacteria	Enterobacter Agglomerans			Robacker and Lauzon 2002
Bacteria	Enterobacter Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Escherichia Coli ATCC43895		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Escherichia Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Klebsiella Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Lactobacillus Casei NCIB 8010	n/a		Tracey and Britz, 1989
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a		Tracey and Britz, 1989
Bacteria	Lactococcus Lactis DSM 20202	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Cremoris DSM 20346	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos B66	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 19	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 30	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 36	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 37D	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 7B	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20252	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20255	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20257	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos Lc5x	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a		Tracey and Britz, 1989
Bacteria	Loktanella Sp. Bio-204	n/a		Dickschat et al., 2005_4
Bacteria	Marine Streptomycete (isolate B6007)	n/a		Stritzke et al., 2004
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2016
Bacteria	Myxobacterium Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Nannocystis Exedens Na EB37	n/a		Dickschat et al., 2007
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a		Dickschat et al., 2007
Bacteria	Pediococcus Damnosus DSM 20331	n/a		Tracey and Britz, 1989
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Roseobacter Clade	n/a		Schulz and Dickschat, 2007
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens Db11	n/a		Weise et al., 2014
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Odorifera DSM 4582	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica 4Rx13	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans 568	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Staphylococcus Schleiferi DSMZ 4807		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi H34		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri ATCC 29061		Southernflying squirrel skin	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri H4286		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri OR		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri V405		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri Y		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Xylosus	n/a		Schulz and Dickschat, 2007
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Streptomyces Albidoflavus AMI 246	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus ATCC 23345	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus IFO 13849	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ETH 1666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Murinus DSM 40091	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 6445	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 7437	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Streptomyces Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Streptomyces Spp. AMI 240	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a		Schoeller et al., 2002
Bacteria	Urkholderia Kururiensis LMG 19447		Rhizosphere	Blom et al., 2011
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a		Weise et al., 2012
Fungi	Aspergillus Ustus	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Aureobasidium Pullulans FN868849		apples	Davis et al. 2012
Fungi	Aureobasidium Pullulans FN868851	attracts wasps	isolated from apples (with lepidopteran orchard pests)	Davis et al., 2012
Fungi	Fusarium Sp			Pierce et al. 1991
Fungi	Penicillium Corymbiferum			Pierce et al. 1991
Fungi	Penicillium Polonicum	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Periconia Britannica	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Fungi	Saccharomyces Cerevisiae CR1	control citrus black spot disease	fermentation processes	Toffano et al. 2017
Fungi	Scolulariopsis Brevicaulis			Pierce et al. 1991
Fungi	Trichoderma Atroviride	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Tuber Aestivum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Borchii	Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism		Splivallo et al., 2007
Fungi	Tuber Indicum	Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism		Splivallo et al., 2007
Fungi	Tuber Melanosporum	Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism		Splivallo et al., 2007
Fungi	Tuber Mesentericum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Verticillium Longisporum		collection TU Graz	Rybakova et al. 2017
Bacteria	Branhamella Catatthalis		clinic	Preti., 2009
Bacteria	Stenotrophomonas Maltophilia		clinic	Preti., 2009
Bacteria	Streptococcus Pneumoniae		clinic	Preti., 2009
Fungi	Hansenula Holstii		whole beetles, beetle guts, loblolly pine	Brand et al. 1977
Bacteria	Bacillus Simplex	n/a		Gu et al., 2007
Bacteria	Bacillus Subtilis	n/a		Gu et al., 2007
Bacteria	Bacillus Weihenstephanensis	n/a		Gu et al., 2007
Bacteria	Microbacterium Oxydans	n/a		Gu et al., 2007
Bacteria	Serratia Marcescens	n/a		Gu et al., 2007
Bacteria	Stenotrophomonas Maltophilia	n/a		Gu et al., 2007
Bacteria	Streptomyces Lateritius	n/a		Gu et al., 2007
Bacteria	Pseudomonas Simiae AU	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al., 2016
Bacteria	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al., 2011
Fungi	Phoma Sp.	n/a		Strobel et al., 2014
Fungi	Phomopsis Sp.	na	endophyte of Odontoglossum sp.	Singh et al., 2011
Bacteria	Serratia Plymuthica 3Re4-18	n/a		Kai et al., 2007
Bacteria	Serratia Plymuthica HRO-C48	n/a		Kai et al., 2007
Bacteria	Staphylococcus Epidermidis 2P3-18	n/a		Kai et al., 2007
Bacteria	Stenotrophomonas Rhizophila P69	n/a		Kai et al., 2007
Fungi	Tuber Aestivum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Tuber Melanosporum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Bacteria	Enterobacter Cloacae	n/a		Arnold and Senter, 1998
Bacteria	Proteus Hauseri JN092591	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Pseudomonas Aeruginosa	n/a		Arnold and Senter, 1998
Bacteria	Wautersiella Falsenii AM238687	Nematicidal activity	cow dung	XU et al., 2015
Fungi	Phellinus Sp.	n/a		Stotzky and Schenk, 1976
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Fungi	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Bacteria	Azospirillum Brasilense Cd	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Bacteria	Bacillus Pumilus ES4	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Escherichia Coli DH5a	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Fungi	Ampelomyces Sp. F-a-3	na	na	Naznin et al., 2014
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Candida Sake		King George Island, South Shetland Islands, Antarctica	Arrarte et al. 2017
Fungi	Hypoxylon Antochroum Blaci	na	endophytic in Bursera lancifolia	Ulloa-BenÃtez et al., 2016
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Fungi	Phoma Sp. GS8-3	na	na	Naznin et al., 2014
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Fungi	Trichoderma Atroviride			Crutcher et al., 2013
Fungi	Trichoderma Atroviride ATCC 74058	n/a		Stoppacher et al., 2010
Fungi	Trichoderma Reesei			Crutcher et al., 2013
Fungi	Trichoderma Virens			Crutcher et al., 2013
Fungi	Xylaria Sp.	na	Haematoxylon brasiletto, Morelos, Mexico	SÃ¡nchez-Ortiz et al., 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Staphylococcus Aureus	blood/choclate agar	GC-Ms flame photometric detector	no
Bacteria	Staphylococcus Aureus	Blood agar/chocolate blood aga	HS-SPME/GC-MS
Fungi	Aspergillus Sp.			no
Fungi	Chaetomium Globosum			no
Fungi	Fusarium Sp.			no
Fungi	Hypoxylon Anthochroum			no
Fungi	Lasiodiplodia Theobromae			no
Fungi	Penicillium Spp			no
Fungi	Trichoderman Sp.			no
Fungi	Tuber Spp			no
Bacteria	Arctic Bacterium	n/a	n/a
Bacteria	Bacillus Cereus B-569	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Andropogonis LMG 2129	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caledonica LMG 19076	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caribensis LMG 18531	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222 358	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Graminis LMG 18924	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Kururiensis LMG 19447	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 6993	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sacchari LMG 19450	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sordidicola LMG 22029	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Terricola LMG 20594	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Thailandensis LMG 20219	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cellulomonas Uda	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chondromyces Crocatus Cm C2	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C5	n/a	n/a
Bacteria	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Citrobacter Sp.	n/a	n/a
Bacteria	Corynebacterium Accolens V12028	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Jeikeum V12131	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Jeikeum V12209	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Minutissimum ATCC 23348	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Striatum RV2	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Striatum V6894	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267	n/a	n/a
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a	n/a
Bacteria	Enterobacter Agglomerans			no
Bacteria	Enterobacter Spp.	n/a	n/a
Bacteria	Escherichia Coli ATCC43895	TS broth	GC-MS Super Q	no
Bacteria	Escherichia Coli OP50	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Escherichia Sp.	n/a	n/a
Bacteria	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Klebsiella Sp.	n/a	n/a
Bacteria	Lactobacillus Casei NCIB 8010	n/a	n/a
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a	n/a
Bacteria	Lactococcus Lactis DSM 20202	n/a	n/a
Bacteria	Leuconostoc Cremoris DSM 20346	n/a	n/a
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a	n/a
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a	n/a
Bacteria	Leuconostoc Oenos B66	n/a	n/a
Bacteria	Leuconostoc Oenos 19	n/a	n/a
Bacteria	Leuconostoc Oenos 30	n/a	n/a
Bacteria	Leuconostoc Oenos 36	n/a	n/a
Bacteria	Leuconostoc Oenos 37D	n/a	n/a
Bacteria	Leuconostoc Oenos 7B	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20252	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20255	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20257	n/a	n/a
Bacteria	Leuconostoc Oenos Lc5x	n/a	n/a
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a	n/a
Bacteria	Loktanella Sp. Bio-204	n/a	n/a
Bacteria	Marine Streptomycete (isolate B6007)	n/a	n/a
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria	Myxobacterium Spp.	n/a	n/a
Bacteria	Nannocystis Exedens Na EB37	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/a
Bacteria	Pediococcus Damnosus DSM 20331	n/a	n/a
Bacteria	Pseudomonas Fluorescens WCS 417r	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Roseobacter Clade	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Serratia Entomophilia A1MO2	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens Db11	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Marcescens MG1	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Odorifera DSM 4582	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica 4Rx13	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica HRO-C48	MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica IC14	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans 568	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans B5a	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Staphylococcus Schleiferi DSMZ 4807	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi H34	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri ATCC 29061	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri H4286	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri OR	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri V405	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri Y	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Xylosus	n/a	n/a
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Streptomyces Albidoflavus AMI 246	n/a	n/a
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a	n/a
Bacteria	Streptomyces Griseus ATCC 23345	n/a	n/a
Bacteria	Streptomyces Griseus IFO 13849	n/a	n/a
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a	n/a
Bacteria	Streptomyces Hirsutus ETH 1666	n/a	n/a
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a	n/a
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a	n/a
Bacteria	Streptomyces Murinus DSM 40091	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 6445	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 7437	n/a	n/a
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Bacteria	Streptomyces Spp. AMI 240	n/a	n/a
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a	n/a
Bacteria	Urkholderia Kururiensis LMG 19447	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-MS
Fungi	Aspergillus Ustus	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Aureobasidium Pullulans FN868849	Sabouraud dextrose agar	GC-MS	yes
Fungi	Aureobasidium Pullulans FN868851	Sabouraud Dextrose Agar	GC/FID	Yes
Fungi	Fusarium Sp		GC-FID	yes
Fungi	Penicillium Corymbiferum		GC-FID	yes
Fungi	Penicillium Polonicum	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Periconia Britannica	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Fungi	Saccharomyces Cerevisiae CR1	YEPDA	GC/MS	no
Fungi	Scolulariopsis Brevicaulis		GC-FID	yes
Fungi	Trichoderma Atroviride	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Borchii	n/a	n/a
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	n/a
Fungi	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Verticillium Longisporum	potato dextrose agar (PDA), Czapek Dox liquid culture	GC-MS / SPME	no
Bacteria	Branhamella Catatthalis	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Stenotrophomonas Maltophilia	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Streptococcus Pneumoniae	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Fungi	Hansenula Holstii	PYG	GC-MS	no
Bacteria	Bacillus Simplex	n/a	n/a
Bacteria	Bacillus Subtilis	n/a	n/a
Bacteria	Bacillus Weihenstephanensis	n/a	n/a
Bacteria	Microbacterium Oxydans	n/a	n/a
Bacteria	Serratia Marcescens	n/a	n/a
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Streptomyces Lateritius	n/a	n/a
Bacteria	Pseudomonas Simiae AU	Nutrient broth; King's B agar	GC/MS	No
Bacteria	Staphylococcus Sciuri	877 liquid medium	SPME-GC/MS
Fungi	Phoma Sp.	n/a	Solid phase microextraction (SPME)
Fungi	Phomopsis Sp.	PDA medium	SPME-GC/MS	Yes
Bacteria	Serratia Plymuthica 3Re4-18	n/a	n/a
Bacteria	Serratia Plymuthica HRO-C48	n/a	n/a
Bacteria	Staphylococcus Epidermidis 2P3-18	n/a	n/a
Bacteria	Stenotrophomonas Rhizophila P69	n/a	n/a
Fungi	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)
Bacteria	Enterobacter Cloacae		HS-SPME/GC-MS
Bacteria	Proteus Hauseri JN092591	LB liquid	SPME-GC/MS
Bacteria	Pseudomonas Aeruginosa		HS-SPME/GC-MS
Bacteria	Wautersiella Falsenii AM238687	LB liquid	SPME-GC/MS
Fungi	Phellinus Sp.	n/a	n/a
Fungi	Tuber Aestivum	n/a	n/a
Bacteria	Azospirillum Brasilense Cd	TSA	SPME-GC	no
Bacteria	Bacillus Pumilus ES4	TSA	SPME-GC	no
Bacteria	Escherichia Coli DH5a	TSA	SPME-GC	no
Fungi	Ampelomyces Sp. F-a-3	na	SPME-GC/MS	No
Fungi	Ascocoryne Sarcoides NRRL 50072	Minimal medium	PTR-MS and SPME GC-MS
Fungi	Candida Sake	Yeast Nitrogen base with 1% pectin	SPME / GCMS	no
Fungi	Hypoxylon Antochroum Blaci	PDA/WA + 500 mg l^-1 Chloramphenicol	SPME-GC/MS	Yes
Fungi	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS
Fungi	Phoma Sp. GS8-3	na	SPME-GC/MS	No
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Fungi	Trichoderma Atroviride	Potato dextrose agar	HS-SPME/GC-MS	no
Fungi	Trichoderma Atroviride ATCC 74058	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Reesei	Potato dextrose agar	HS-SPME/GC-MS	no
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS	no
Fungi	Xylaria Sp.	PDA medium	SPME-GC/MS	Yes

Hexan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Pentylcarbinol

Amylcarbinol

Caproalcohol

Hydroxyhexane

Hexalcohol

Hexanols

ZSIAUFGUXNUGDI-UHFFFAOYSA-N

Caproic alcohol

Caproyl alcohol

HEXANOL

Hexyl alcohol

HEXANOL-CMPD

Nat.Hexanol

NATURAL HEXYL ALCOHOL

1-Hydroxyhexane

1-hydroxyhexyl

BDBM9

n-Hexanol

N-hexenol

AC1Q2WFM

AC1Q2WFN

HE2

hexanol;

C6 alcohol

n-Hexyl alcohol

1-Hexanol

6CP2QER8GS

HEXYL ALCOHOL, ACTIVE

1-Hexyl alcohol

AC1L1Q9T

EPAL 6

Exxal 6

C6H14O

SCHEMBL1877

UNII-6CP2QER8GS

1-Hexanol, analytical standard

Alcohol C-6

Alcohol(C6)

Butanol, ethyl-

KSC178E1L

ACMC-1C26M

CHEMBL14085

Hexan-1-ol

Hexanol (VAN)

Hexyl alcohol (natural)

NSC9254

UN2282

CTK0H8215

Fatty alcohol(C6)

HMDB12971

HSDB 565

n-C6H13OH

WLN: Q6

BIDD:ER0298

NE10250

RL00460

HMS3039L08

n-Hexan-1-ol

DTXSID8021931

FEMA Number 2567

Hexanol-(1)

Jsp000849

LP003954

LP076753

LS-2366

NSC 9254

NSC-9254

OR249512

SBB059899

STL282713

CHEBI:87393

DSSTox_CID_1931

ZINC1699882

AN-43058

ANW-16262

Caswell No. 482E

CJ-06648

CJ-28634

DSSTox_GSID_21931

EBD2203383

SC-22734

TRA0032352

1-Hexanol, 98%

ACN-S002388

DSSTox_RID_76410

LMFA05000117

MFCD00002982

ZINC01699882

AI3-08157

RTR-002242

ST51046167

TR-002242

AKOS009031422

Alcohol C-6, Natural, Natural Hexanol

EPA Pesticide Chemical Code 079047

Exxal 6 (Salt/Mix)

J-002549

S14-1473

1-Hexanol, anhydrous, >=99%

BRN 0969167

FEMA No. 2567

FT-0607887

MLS001055374

SMR000677945

Z955123546

EN300-19338

Tox21_201335

Tox21_302953

1-Hexanol, reagent grade, 98%

111-27-3

3B1-002865

F0001-0237

Hexyl alcohol, >=98%, FCC, FG

MCULE-4299150163

NCGC00090949-01

NCGC00090949-02

NCGC00256385-01

NCGC00258887-01

CAS-111-27-3

EINECS 203-852-3

EINECS 247-346-0

25917-35-5

UN 2282 (Salt/Mix)

220713-27-9

1-Hexanol, 99% 500ml

Hexyl alcohol, natural, >=98%, FCC, FG

MolPort-001-779-716

1-Hexanol, SAJ special grade, >=99.0%

Hexanols [UN2282] [Flammable liquid]

1-Hexanol, Vetec(TM) reagent grade, 98%

81323-EP2269986A1

81323-EP2272817A1

81323-EP2301919A1

81323-EP2305687A1

81323-EP2371805A1

81323-EP2380568A1

89674-EP2272842A1

89674-EP2292613A1

89674-EP2305033A1

23275-26-5 (aluminum salt)

1-Hexanol, purum, >=98.0% (GC)

4-01-00-01694 (Beilstein Handbook Reference)

1-Hexanol, ReagentPlus(R), >=99.5% (GC)

InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H

IUPAC name

hexan-1-ol

SMILES

CCCCCCO

Inchi

InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

Formula

CH₃(CH₂)₄CH₂OH

PubChem ID

8103

Molweight

102.177

LogP

1.69

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for 1-hexanol is 1.71X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-hexanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 20 days(SRC). 1-Hexanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Hexanol is expected to volatilize slowly from dry soil surfaces(SRC) based upon a vapor pressure of 0.928 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. NY: Hemisphere Pub Corp (1989)

Soil Adsorption

A Koc of 10.2 was determined for 1-hexanol on a Hagerstown silt loam soil(1). According to a suggested classification scheme(2), this Koc value suggests that 1-hexanol is expected to have very high mobility in soil.
Literature: (1) Gerstl Z, Helling CS; J Environ Sci Health 22: 55-69 (1987) (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.928 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 68599

MS-MS Spectrum 126669

MS-MS Spectrum 68598

MS-MS Spectrum 68600

MS-MS Spectrum 126671

MS-MS Spectrum 126670

1D-NMR-Links

1D NMR Spectrum 2149 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 2835 - Varian 25.16 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Burkholderia Anthina LMG 20980	n/a		Blom et al., 2011
Bacteria	Burkholderia Caledonica LMG 19076	n/a		Blom et al., 2011
Bacteria	Burkholderia Caribensis LMG 18531	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222 358		Rhizosphere	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Glathei LMG 14190	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a		Blom et al., 2011
Bacteria	Burkholderia Kururiensis LMG 19447	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Sacchari LMG 19450	n/a		Blom et al., 2011
Bacteria	Burkholderia Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Thailandensis LMG 20219	n/a		Blom et al., 2011
Bacteria	Burkholderia Tropica LMG 22274	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Cellulomonas Uda	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Leuconostoc Mesenteroides Subsp. Cremoris CIRM1303	na	goat cheese	PogaÄiÄ‡ et al., 2016
Bacteria	Pseudomonas Chlororaphis	n/a		Blom et al., 2011
Bacteria	Pseudomonas Simiae AU	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al., 2016
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Fungi	Ascocoryne Sp			Griffin et al. 2013
Fungi	Aspergillus Flavus	semichemical of the navel orangeworm moth	ARS culture collection (NRRL)	Beck et al. 2012
Fungi	Aspergillus Niger	semichemical of the navel orangeworm moth	ARS culture collection (NRRL)	Beck et al. 2012
Fungi	Aspergillus Parasiticus	semichemical of the navel orangeworm moth	ARS culture collection (NRRL)	Beck et al. 2012
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Fusarium Culmorum			Savelâ€™eva et al 2017
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Fungi	Penicillium Glabrum	semichemical of the navel orangeworm moth	ARS culture collection (NRRL)	Beck et al. 2012
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Fungi	Tuber Borchii	n/a		Splivallo et al., 2007
Fungi	Tuber Indicum	n/a		Splivallo et al., 2007
Fungi	Tuber Melanosporum	n/a		Splivallo et al., 2007
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013
Fungi	Aspergillus Flavus NRRL 18543	n/a		Beck et al., 2012
Fungi	Aspergillus Flavus NRRL 25347	n/a		Beck et al., 2012
Fungi	Aspergillus Niger NRRL 326	n/a		Beck et al., 2012
Fungi	Aspergillus Parasiticus NRRL 5862	n/a		Beck et al., 2012
Fungi	Fusarium Graminearum 15AcDON	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON 1001ta	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON ZFR 29	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_4	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_9	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1002t	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 11791	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1509	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 8046	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL38369	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL6394	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 15	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 37	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 51	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV 357	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 119	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 23	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 48	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_8	n/a		Busko et al., 2014
Fungi	Penicillium Glabrum NRRL 766	n/a		Beck et al., 2012
Fungi	Pholiota Squarrosa	n/a		Mueller et al., 2013
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Fungi	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012
Fungi	Stropharia Rugosoannulata	n/a		Mueller et al., 2013
Fungi	Trichoderma Viride	n/a		Mueller et al., 2013
Fungi	Verticillium Longisporum	n/a		Mueller et al., 2013

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Cereus B-569	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Anthina LMG 20980	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caledonica LMG 19076	MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caribensis LMG 18531	MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222 358	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glathei LMG 14190	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Graminis LMG 18924	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Kururiensis LMG 19447	MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 22485	MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sacchari LMG 19450	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Terricola LMG 20594	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Thailandensis LMG 20219	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Tropica LMG 22274	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cellulomonas Uda	MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum CV0	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Escherichia Coli OP50	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Leuconostoc Mesenteroides Subsp. Cremoris CIRM1303	curd-based broth medium	GC/MS	Yes
Bacteria	Pseudomonas Chlororaphis	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Simiae AU	Nutrient broth; King's B agar; MS medium	GC/MS	No
Bacteria	Serratia Entomophilia A1MO2	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens MG1	MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans B5a	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi	Ascocoryne Sp			no
Fungi	Aspergillus Flavus	PDA	GC/MS	yes
Fungi	Aspergillus Niger	PDA	GC/MS	yes
Fungi	Aspergillus Parasiticus	PDA	GC/MS	yes
Fungi	Chaetomium Globosum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Fusarium Culmorum			no
Fungi	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS
Fungi	Penicillium Glabrum	PDA	GC/MS	yes
Fungi	Trichodema Pseudokoningii	Low medium	GC/MS
Fungi	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi	Tuber Borchii	n/a	n/a
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Fungi	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Aspergillus Flavus NRRL 18543	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Flavus NRRL 25347	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Niger NRRL 326	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Parasiticus NRRL 5862	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Fusarium Graminearum 15AcDON	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON 1001ta	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON ZFR 29	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_4	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1002t	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 11791	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1509	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 8046	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL38369	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL6394	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 15	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 37	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 51	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV 357	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 119	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 23	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 48	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Penicillium Glabrum NRRL 766	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Pholiota Squarrosa	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Rhizopus Stolonifer NRRL 54667	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Stropharia Rugosoannulata	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Trichoderma Viride	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Verticillium Longisporum	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS

Undecan-2-one

Mass-Spectra

Compound Details

Synonymous names

Methylnonylketone

UNDECANONE

KYWIYKKSMDLRDC-UHFFFAOYSA-N

Rue ketone

Nonyl methyl ketone

Methyl nonyl ketone

2-Hendecanone

2-Oxoundecane

2-Undecanone

AC1L1QEM

2-undecanon

Methyl Nonyl Ketone FCC

YV5DSO8CY9

METHYL N-NONYL KETONE

Ketone, methyl nonyl

AC1Q5H8X

UNII-YV5DSO8CY9

Undecan-2-one

KSC176M2T

L352

MGK Dog and Cat Repellent

ACMC-1C77Q

Mgk dog & cat repellent

NSC4028

U0006

CTK0H6629

DB08688

SCHEMBL117635

SCHEMBL249443

Undecanone-(2)

C01875

HSDB 7431

WLN: 9V1

2-Undecanone (natural)

SBB060389

AN-1415

NSC-4028

NSC 4028

STL146552

LS-3143

LP003930

Jsp000923

BBL011441

CHEMBL1236582

DTXSID2021943

ZINC1529305

CHEBI:17700

DSSTox_CID_1943

A802493

DSSTox_GSID_21943

ANW-16393

Caswell No. 573O

2-Undecanone, 99%

LMFA12000002

BB_SC-6944

MFCD00009583

DSSTox_RID_76418

AI3-03081

TR-002375

ST51046579

RTR-002375

Q-201393

EPA Pesticide Chemical Code 044102

Methyl nonyl ketone (MNK)
Nonyl methyl ketone
Methyldecananone
2-Hendecanone
Undecanone
IBI-246

BB_SC-06944

AKOS005720838

FEMA No. 3093

FT-0613466

BRN 1749573

I14-10598

2-Undecanone, natural, FCC, FG

Tox21_301385

112-12-9

MCULE-6858373499

NCGC00255160-01

NCGC00164003-01

CAS-112-12-9

EINECS 203-937-5

53452-70-3

2-Undecanone, >=98%, FCC, FG

MolPort-003-933-723

IUPAC name

undecan-2-one

SMILES

CCCCCCCCCC(=O)C

Inchi

InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

Formula

C₁₁H₂₂O

PubChem ID

8163

Molweight

170.296

LogP

3.92

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones Ketone

mVOC Specific Details

Boiling Point

Degree	Reference
231.5 deg C	Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5: 5176

Volatilization

The Henry's Law constant for 2-undecanone is 6.36X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 2-undecanone is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 13 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 11 days(SRC). 2-Undecanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Undecanone is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4.1X10-2 mm Hg(3).
Literature: (1) Buttery RG et al: J Agric Food Chem 17:385-9 (1960) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY,NY: McGraw-Hill 6th ed (1984)

Solubility

Insoluble in water. Soluble in ethanol, ether, acetone, benzene, carbon tetrachloride, chloroform.
Literature: Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5: 5176
Literature: #In water, 20 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Mar 3, 2006: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2-undecanone can be estimated to be 278(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-undecanone is expected to have moderate mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
4.1X10-2 mm Hg	Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)

MS-Links

MS-MS Spectrum 131752

MS-MS Spectrum 72760

MS-MS Spectrum 131751

MS-MS Spectrum 72761

MS-MS Spectrum 131753

MS-MS Spectrum 72759

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Amyloliquefaciens IN937a	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al., 2004
Bacteria	Bacillus Cereus ATCC 14570		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Bacillus Polymyxa ATCC 842		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Bacillus Simplex	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Subtilis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Subtilis GB03	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al., 2004
Bacteria	Bacillus Weihenstephanensis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Burkholderia Ambifaria LMG 17828	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere	Groenhagen et al., 2013
Bacteria	Burkholderia Ambifaria LMG 19182	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere	Groenhagen et al., 2013
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Caribensis LMG 18531	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222 358		Rhizosphere	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	n/a		Blom et al., 2011
Bacteria	Burkholderia Glathei LMG 14190	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 6993	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Tropica LMG 22274	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Citrobacter Freundii ATCC 33128		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Corynebacterium Accolens V12028		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Jeikeum V12131		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Jeikeum V12209		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Minutissimum ATCC 23348		clinical isolate,trunk of adult female	Lemfack et al. 2016
Bacteria	Corynebacterium Striatum RV2		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Striatum V6894		clinical isolate	Lemfack et al. 2016
Bacteria	Enterobacter Aerogenes ATCC 13048		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Enterobacter Aerogenes KY2		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Enterobacter Cloacae ATCC 13047		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Enterococcus Durans ATCC 19432		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Enterococcus Faecium ATCC 19434		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Escherichia Coli	n/a		Elgaali et al., 2002
Bacteria	Escherichia Coli ATCC 25922		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Escherichia Coli O157:H7		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et Al. 2016
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Klebsiella Pneumoniae	n/a		Elgaali et al., 2002
Bacteria	Lactobacillus Lactis ATCC 11454		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Lactobacillus Lactis ATCC 11955		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Lactobacillus Rhamnosus LSL 222	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Leuconostoc Mesenteroides ATCC 8086		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Listeria Monocytogenes ATCC 19115		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Microbacterium Oxydans	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Pandoraea Norimbergensis LMG 18379	n/a		Blom et al., 2011
Bacteria	Pseudomonas Aeruginosa PA01	na	na	Briard et al., 2016
Bacteria	Pseudomonas Aurantiaca	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Brassicacearum USB2101	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Brassicacearum USB2102	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Brassicacearum USB2104	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Chlororaphis	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Chlororaphis 450	inhibits growth of Synechococcus sp. PCC 7942 and Rhizoctonia solani, kills Caenorhabditis elegans	Rhizosphere of maize, Kiev region, Ukraine	Popova et al., 2014
Bacteria	Pseudomonas Corrugate	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Fluorescens	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Fluorescens ATCC 13525		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Pseudomonas Jessenii S34	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Pseudomonas Putida USB2105	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Tolaasii NCPPB 2192	na	na	Cantore et al., 2015
Bacteria	Pseudomonas Tolaasii USB66	na	na	Cantore et al., 2015
Bacteria	Salmonella Enterica Serovar Enteritidis		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et Al. 2016
Bacteria	Salmonella Paratyphi KY		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Schewanella Putrefaciens ATCC 8071		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Serratia Marcescens Db11	n/a		Weise et al., 2014
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Odorifera DSM 4582	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica 4Rx13	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica AS9	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans 568	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Shigella Flexneri CGCMCC 1.1868		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et Al. 2016
Bacteria	Shigella Sonnei		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Shigella Sonnei ATCCV 25931		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Staphylococcus Epidermidis ATCC 12228			Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis ATCC 14990		clinical isolate,nose	Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis DSM 3269		clinical isolate,catheter	Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis RP62A		clinical isolate,catheter	Lemfack et al. 2016
Bacteria	Staphylococcus Haemolyticus CCM 2729		clinical isolate,human skin	Lemfack et al. 2016
Bacteria	Staphylococcus Saccharolyticus B5709		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi DSMZ 4807		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi H34		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi V431		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Warneri CCM 2730		clinical isolate,human skin	Lemfack et al. 2016
Bacteria	Stenotrophomonas Maltophilia	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011
Bacteria	Streptococcus Agalactiae ATCC 27541		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Streptococcus Thermophilus ATCC 14485		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Streptomyces Lateritius	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Fungi	Aspergillus Sp.			Takeuchi et al. 2015
Fungi	Fusarium Solani			Takeuchi et al. 2013
Fungi	Ganoderma Lucidum	na	saprophytic on deciduous trees	Ziegenbein et al., 2006
Fungi	Penicillium Spp			Takeuchi et al. 2016
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Fungi	Spongiporus Leucomallellus	na	saprophytic mostly on wet, old pines	Ziegenbein et al., 2006
Fungi	Trichoderma Atroviride	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Trichoderma Atroviride ATCC 74058	n/a		Stoppacher et al., 2010
Fungi	Trichoderma Reesei			Crutcher et al., 2013
Fungi	Trichoderma Virens			Crutcher et al., 2013
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Fungi	Tuber Borchii	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b
Fungi	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Bacteria	Serratia Sp.	Might be involved in inhibition of fungal growth.		Schulz and Dickschat, 2007
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Wautersiella Falsenii AM238687	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a		Weise et al., 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Amyloliquefaciens IN937a	Murashige and Skoog medium	capillary GC;GC/MS	Yes
Bacteria	Bacillus Cereus ATCC 14570	TS broth	GC-MS SPME	yes
Bacteria	Bacillus Polymyxa ATCC 842	TS broth	GC-MS SPME	yes
Bacteria	Bacillus Simplex	n/a	n/a
Bacteria	Bacillus Subtilis	n/a	n/a
Bacteria	Bacillus Subtilis GB03	Murashige and Skoog medium	capillary GC;GC/MS	Yes
Bacteria	Bacillus Weihenstephanensis	n/a	n/a
Bacteria	Burkholderia Ambifaria LMG 17828	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Ambifaria LMG 19182	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Andropogonis LMG 2129	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caribensis LMG 18531	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222 358	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glathei LMG 14190	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Graminis LMG 18924	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 22485	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 6993	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Terricola LMG 20594	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Tropica LMG 22274	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum CV0	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Citrobacter Freundii ATCC 33128	TS broth	GC-MS SPME	yes
Bacteria	Corynebacterium Accolens V12028	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Jeikeum V12131	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Jeikeum V12209	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Minutissimum ATCC 23348	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Striatum RV2	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Striatum V6894	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Enterobacter Aerogenes ATCC 13048	TS broth	GC-MS SPME	yes
Bacteria	Enterobacter Aerogenes KY2	TS broth	GC-MS SPME	yes
Bacteria	Enterobacter Cloacae ATCC 13047	TS broth	GC-MS SPME	yes
Bacteria	Enterococcus Durans ATCC 19432	TS broth	GC-MS SPME	yes
Bacteria	Enterococcus Faecium ATCC 19434	TS broth	GC-MS SPME	yes
Bacteria	Escherichia Coli	TS broth	HS-SPME/GC-MS
Bacteria	Escherichia Coli ATCC 25922	TS broth	GC-MS SPME	yes
Bacteria	Escherichia Coli O157:H7	Trypticase Soy Broth (TSB)	HS-SPME/'GC-MS	no
Bacteria	Escherichia Coli OP50	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Klebsiella Pneumoniae	TS broth	HS-SPME/GC-MS
Bacteria	Lactobacillus Lactis ATCC 11454	TS broth	GC-MS SPME	yes
Bacteria	Lactobacillus Lactis ATCC 11955	TS broth	GC-MS SPME	yes
Bacteria	Lactobacillus Rhamnosus LSL 222	curd-based broth medium	GC/MS	Yes
Bacteria	Leuconostoc Mesenteroides ATCC 8086	TS broth	GC-MS SPME	yes
Bacteria	Listeria Monocytogenes ATCC 19115	TS broth	GC-MS SPME	yes
Bacteria	Microbacterium Oxydans	n/a	n/a
Bacteria	Pandoraea Norimbergensis LMG 18379	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Aeruginosa PA01	minimal medium/ Brian medium	SPME-GC/MS	No
Bacteria	Pseudomonas Aurantiaca	n/a	n/a
Bacteria	Pseudomonas Brassicacearum USB2101	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Brassicacearum USB2102	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Brassicacearum USB2104	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Chlororaphis	n/a	n/a
Bacteria	Pseudomonas Chlororaphis 450	LB medium	SPME-GC/MS	No
Bacteria	Pseudomonas Corrugate	n/a	n/a
Bacteria	Pseudomonas Fluorescens	n/a	n/a
Bacteria	Pseudomonas Fluorescens ATCC 13525	TS broth	GC-MS SPME	yes
Bacteria	Pseudomonas Fluorescens WCS 417r	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Jessenii S34	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Putida ISOf	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Putida USB2105	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Tolaasii NCPPB 2192	KB	SPME-GC
Bacteria	Pseudomonas Tolaasii USB66	KB	SPME-GC
Bacteria	Salmonella Enterica Serovar Enteritidis	Trypticase Soy Broth (TSB)	HS-SPME/'GC-MS	no
Bacteria	Salmonella Paratyphi KY	TS broth	GC-MS SPME	yes
Bacteria	Schewanella Putrefaciens ATCC 8071	TS broth	GC-MS SPME	yes
Bacteria	Serratia Entomophilia A1MO2	LB and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens	n/a	n/a
Bacteria	Serratia Marcescens Db11	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Marcescens MG1	LB, MS, Angle and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Odorifera DSM 4582	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica 4Rx13	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica AS9	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica HRO-C48	LB, MS and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica IC14	LB, MS, Angle and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans 568	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans B5a	LB, MS and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Shigella Flexneri CGCMCC 1.1868	Trypticase Soy Broth (TSB)	HS-SPME/'GC-MS	no
Bacteria	Shigella Sonnei	TS broth	GC-MS Super Q	yes
Bacteria	Shigella Sonnei ATCCV 25931	TS broth	GC-MS SPME	yes
Bacteria	Staphylococcus Epidermidis ATCC 12228	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis ATCC 14990	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis DSM 3269	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis RP62A	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Haemolyticus CCM 2729	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Saccharolyticus B5709	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi DSMZ 4807	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi H34	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi V431	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Warneri CCM 2730	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Streptococcus Agalactiae ATCC 27541	TS broth	GC-MS SPME	yes
Bacteria	Streptococcus Thermophilus ATCC 14485	TS broth	GC-MS SPME	yes
Bacteria	Streptomyces Lateritius	n/a	n/a
Fungi	Aspergillus Sp.			no
Fungi	Fusarium Solani			no
Fungi	Ganoderma Lucidum	na	GC/MS	No
Fungi	Penicillium Spp			no
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Spongiporus Leucomallellus	na	GC/MS	No
Fungi	Trichoderma Atroviride	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Trichoderma Atroviride ATCC 74058	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Reesei	Potato dextrose agar	HS-SPME/GC-MS	no
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS	no
Fungi	Tuber Aestivum	n/a	n/a
Fungi	Tuber Borchii	None	None	Yes
Fungi	Tuber Melanosporum	n/a	n/a
Bacteria	Serratia Sp.	n/a	n/a
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Wautersiella Falsenii AM238687	LB liquid	SPME-GC/MS
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-MS

3-methylbutanoic Acid

Mass-Spectra

Compound Details

Synonymous names

Isovaleriansaeure

Isovalericacid

Isovalerianic

Isobutylformic acid

Isopropylacetic acid

isovalerate

Kyselina isovalerova

METHYLBUTANOIC ACID

GWYFCOCPABKNJV-UHFFFAOYSA-N

Isopentanoic acid

Isovalerianic acid

3-Methylbuttersaeure

b-Methylbutyrate

ISOVALERIC ACID

beta-Methylbutyric acid

Delphinic acid

NATURAL ISOVALERIC ACID

3-Methylbutyrate

b-Methylbutyric acid

Isobutyl formic acid

IVA

methyl butanoic acid

3-Methylbutyric

Isovaleric acid, analytical standard

3-Methylbutanoic acid

3-Methylbutyric acid|

iso-valeric acid

3-Methylbutyric acid

ACMC-1BMPI

Isopropyl Acetic Acid, natural

AC1L1V6N

iso-C4H9COOH

Kyselina isovalerova [Czech]

Methylbutanoic acid (Related)

3-methyl-butanoic acid

3,4-Diisovaleryl adrenaline

.beta.-Methylbutyric acid

3-methyl butyric acid

3-methyl-butyric acid

3-Methylbutyric acid: isopropyl-Acetate

AC1Q1P73

Isovaleric acid (natural)

KSC489M7P

S153

Acetic acid, isopropyl-

SCHEMBL43436

3-Methylbutyric acid: isopropyl-Acetic acid

CTK3I9677

HMDB00718

HSDB 629

3-methyl-n-butyric acid

CHEMBL568737

DB03750

Isovaleric acid, 99%

NSC62783

RP18769

STR08356

1BR7X184L5

bmse000373

C08262

ZINC388188

AK116943

BBL027399

BC677309

DTXSID5029182

LS-2386

OR025022

OR111348

OR376668

OR376669

STL146358

WLN: QV1Y1&1

CHEBI:28484

DSSTox_CID_9182

UNII-1BR7X184L5

AJ-20479

AN-21437

ANW-30978

Butanoic acid, 3-methyl-

DSSTox_GSID_29182

Isovaleric acid sodium salt (Salt/Mix)

KB-52997

NSC 62783

NSC-62783

SC-27287

TRA0072843

BB_NC-2309

Butyric acid, 3-methyl-

DSSTox_RID_78698

LMFA01020181

MFCD00002726

AI3-24132

FEMA Number: 3102

RTR-018005

ST24028594

TR-018005

AKOS000119861

J-522594

BRN 1098522

FEMA No. 3102

FT-0627533

I14-10601

Z955123492

Isovaleric acid, natural, >=98%, FG

Tox21_201604

503-74-2

F2191-0067

NA 1760 (Related)

Isovaleric acid, >=99%, FCC, FG

MCULE-5805071360

NCGC00249082-01

NCGC00259153-01

CAS-503-74-2

EINECS 207-975-3

35915-22-1

7050-EP2286915A2

7050-EP2287153A1

7050-EP2289892A1

7050-EP2292590A2

7050-EP2295417A1

7050-EP2301934A1

7050-EP2305656A1

7050-EP2305675A1

7050-EP2308509A1

7050-EP2308828A2

7050-EP2308848A1

7050-EP2308872A1

7050-EP2314585A1

7050-EP2316829A1

7050-EP2374791A1

MolPort-000-871-620

31567-EP2275401A1

31567-EP2277861A1

31567-EP2298763A1

31567-EP2308858A1

31567-EP2311816A1

31567-EP2311817A1

31567-EP2374790A1

66994-EP2298772A1

66994-EP2308839A1

Butanoic acid, 3-methyl-, (R)-

4-02-00-00895 (Beilstein Handbook Reference)

InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7

IUPAC name

3-methylbutanoic acid

SMILES

CC(C)CC(=O)O

Inchi

InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

Formula

C₅H₁₀O₂

PubChem ID

10430

Molweight

102.133

LogP

1.21

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids esters

mVOC Specific Details

Boiling Point

Degree	Reference
176.5 °C	PhysProp
176.5 DEG C @ 760 MM HG	Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 3-98

Volatilization

The Henry's Law constant for isovaleric acid was measured as 8.33X10-7 atm-cu m/mole(1). This value indicates that isovaleric acid will volatilize slowly from water surfaces(2,SRC). Based on this Henry's Law constant, the estimated volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 45 days(2,SRC). The estimated volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 330 days(2,SRC). In addition, a pKa of 4.78 for isovaleric acid(3) indicates that isovaleric acid will not significantly volatilize from water as it will exist predominately in the ionic form under environmental pHs(SRC). Isovaleric acid's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Isovaleric acid is not expected to volatilize from dry soil surfaces(SRC) based on a measured vapor pressure of 0.44 mm Hg(4).
Literature: (1) Khan I, Brimblecombe P; J Aerosol Sci 23: S897-S900 (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Leung HW, Paustenbach DJ; Am J Ind Med 18: 714-23 (1990) (4) Yaws CL; Handbook of Vapor Pressure, Vol 2 C5 to C7 Compounds, Houston,TX: Gulf Publ Co. p. 387 (1994)

Soil Adsorption

The Koc of isovaleric acid is estimated as approximately 100(SRC), using a measured log Kow of 1.16(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that isovaleric acid is expected to have high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR (consult ed) Washington, DC: Amer Chem Soc p. 14 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)

Vapor Pressure

Pressure	Reference
0.44 mm Hg at 25 deg C	Yaws CL; Handbook of Vapor Pressure, Vol 2 C5 to C7 Compounds, Houston, TX: Gulf Publishing Co. p. 387 (1994)

MS-Links

MS-MS Spectrum 19655

MS-MS Spectrum 1005 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 19657

MS-MS Spectrum 12985

MS-MS Spectrum 4517 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 19656

MS-MS Spectrum 12984

MS-MS Spectrum 4518 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 4519 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 4520 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 4516 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 12983

MS-MS Spectrum 1006 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 1007 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

1D-NMR-Links

1D NMR Spectrum 1260 - Bruker 400 MHz 13C NMR

1D NMR Spectrum 1497 - Varian 500 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Klebsiella Pneumoniae	n/a		Julak et al., 2003
Bacteria	Staphylococcus Aureus	n/a		Julak et al., 2003
Bacteria	Staphylococcus Aureus		milk of cows	Hettinga et al 2010
Bacteria	Escherichia Coli O157:H7		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et Al. 2016
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Staphylococcus Aureus ATCC 6538		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et Al. 2016
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Anthina LMG 20980	n/a		Blom et al., 2011
Bacteria	Burkholderia Caledonica LMG 19076	n/a		Blom et al., 2011
Bacteria	Burkholderia Caribensis LMG 18531	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	n/a		Blom et al., 2011
Bacteria	Burkholderia Glathei LMG 14190	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Cellulomonas Uda	n/a		Blom et al., 2011
Bacteria	Escherichia Coli	n/a		Tait et al., 2014
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Klebsiella Pneumoniae	n/a		Tait et al., 2014
Bacteria	Lactobacillus Paracasei LSL 248	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Pseudomonas Chlororaphis	n/a		Blom et al., 2011
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Serratia Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Staphylococcus Aureus	n/a		Tait et al., 2014
Bacteria	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Bacteria	Staphylococcus Sciuri	attract Episyrphus balteatus	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al., 2011
Bacteria	Staphylococcus Xylosus	n/a		Schulz and Dickschat, 2007
Bacteria	Clostridium Difficile		outbreak 2006 UK	Rees et al 2016
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Corynebacterium Striatum RV2		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Striatum V6894		clinical isolate	Lemfack et al. 2016
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Bacteria	Staphylococcus Epidermidis ATCC 12228			Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis ATCC 14990		clinical isolate,nose	Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis DSM 3269		clinical isolate,catheter	Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis RP62A		clinical isolate,catheter	Lemfack et al. 2016
Bacteria	Staphylococcus Haemolyticus CCM 2729		clinical isolate,human skin	Lemfack et al. 2016
Bacteria	Staphylococcus Intermedius 9S		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Saccharolyticus B5709		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi DSMZ 4807		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi H34		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi V431		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri ATCC 29061		Southernflying squirrel skin	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri H4286		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri OR		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri V405		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri Y		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Warneri CCM 2730		clinical isolate,human skin	Lemfack et al. 2016
Bacteria	Streptomyces			Jones et al. eLife 2017;6:e21738.
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Bacteria	Bacteroides Fragilis	Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.		Hinton and Hume, 1995
Bacteria	Veillonella Spp.	Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.		Hinton and Hume, 1995
Bacteria	Actinomyces Europaeus		clinical exudates	Julak et al. 2003
Bacteria	Actinomyces Naeslundii		clinical exudates	Julak et al. 2003
Bacteria	Azospirillum Brasilense Cd	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Bacteria	Bacillus Pumilus ES4	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Bacteroides Capillosus		clinical exudates	Julak et al. 2003
Bacteria	Bacteroides Distasonis	n/a		Wiggins et al., 1985
Bacteria	Bacteroides Fragilis		clinical exudates	Julak et al. 2003
Bacteria	Bacteroides Ovatus	n/a		Wiggins et al., 1985
Bacteria	Bacteroides Pyogenes		clinical exudates	Julak et al. 2003
Bacteria	Bacteroides Thetaiotamicron	n/a		Wiggins et al., 1985
Bacteria	Bacteroides Vulgatus	n/a		Wiggins et al., 1985
Bacteria	Capnocytophaga Ochracea ATCC 33596	n/a		Kurita-Ochiai et al., 1995
Bacteria	Clostridium Bifermentans	n/a		Wiggins et al., 1985
Bacteria	Clostridium Difficile		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Perfringens		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Ramosum		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Septicum		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Sp.	n/a		Stotzky and Schenk, 1976
Bacteria	Clostridium Sporogenes	n/a		Wiggins et al., 1985
Bacteria	Eubacterium Lentum		clinical exudates	Julak et al. 2003
Bacteria	Fusobacterium Nucleatum	Inhibition of proliferation and cytokine production in Lymphocyte cells.		Kurita-Ochiai et al., 1995
Bacteria	Fusobacterium Simiae		clinical exudates	Julak et al. 2003
Bacteria	Lactobacillus Acidophilus		clinical exudates	Julak et al. 2003
Bacteria	Peptococcus Niger		clinical exudates	Julak et al. 2003
Bacteria	Peptostreptococcus Anaerobicus		clinical exudates	Julak et al. 2003
Bacteria	Peptostreptococcus Asaccharolyticus		clinical exudates	Julak et al. 2003
Bacteria	Peptostreptococcus Prevotii		clinical exudates	Julak et al. 2003
Bacteria	Porphyromonas Gingivalis	Inhibition of proliferation and cytokine production in Lymphocyte cells.		Kurita-Ochiai et al., 1995
Bacteria	Porphyromonas Gingivalis FDC381	n/a		Kurita-Ochiai et al., 1995
Bacteria	Porphyromonas Gingivalis W83	n/a		Kurita-Ochiai et al., 1995
Bacteria	Prevotella Intermedia ATCC 25261	n/a		Kurita-Ochiai et al., 1995
Bacteria	Prevotella Loescheii	Inhibition of proliferation and cytokine production in Lymphocyte cells.		Kurita-Ochiai et al., 1995
Bacteria	Prevotella Loescheii ATCC 15930	n/a		Kurita-Ochiai et al., 1995
Bacteria	Propionibacterium Acnes		clinical exudates	Julak et al. 2003
Bacteria	Propionibacterium Propionicum		clinical exudates	Julak et al. 2003
Bacteria	Staphylococcus Epidermidis		clinical exudates	Julak et al. 2003
Fungi	Agaricus Bisporus	Stimulation of spore germination of Agaricus bisporus.		Stotzky and Schenk, 1976
Fungi	Aspergillus Ustus	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Muscodor Albus			Ezra et al. 2005
Fungi	Penicillium Polonicum	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Penicillium Spp			Ezra et al. 2005
Fungi	Polysporus Sulfureus			Ezra et al. 2005

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Klebsiella Pneumoniae	VF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)	HS-SPME/GC-MS
Bacteria	Staphylococcus Aureus	VF (peptone, NaCl)	HS-SPME/GC-MS
Bacteria	Staphylococcus Aureus		GCMS DSQ	no
Bacteria	Escherichia Coli O157:H7	Trypticase Soy Broth (TSB)	HS-SPME/'GC-MS	no
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Staphylococcus Aureus ATCC 6538	Trypticase Soy Broth (TSB)	HS-SPME/'GC-MS	no
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Bacteria	Burkholderia Andropogonis LMG 2129	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Anthina LMG 20980	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caledonica LMG 19076	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caribensis LMG 18531	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Fungorum LMG 16225	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glathei LMG 14190	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Graminis LMG 18924	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 22485	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cellulomonas Uda	MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Escherichia Coli	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar GC Column
Bacteria	Escherichia Coli OP50	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Klebsiella Pneumoniae	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar GC Column
Bacteria	Lactobacillus Paracasei LSL 248	curd-based broth medium	GC/MS	Yes
Bacteria	Pseudomonas Chlororaphis	MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Serratia Plymuthica IC14	MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Staphylococcus Aureus	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar GC Column
Bacteria	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Bacteria	Staphylococcus Sciuri	873 liquid medium	SPME-GC/MS
Bacteria	Staphylococcus Xylosus	n/a	n/a
Bacteria	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Corynebacterium Striatum RV2	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Striatum V6894	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Staphylococcus Epidermidis ATCC 12228	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis ATCC 14990	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis DSM 3269	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis RP62A	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Haemolyticus CCM 2729	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Intermedius 9S	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Saccharolyticus B5709	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi DSMZ 4807	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi H34	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi V431	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri ATCC 29061	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri H4286	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri OR	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri V405	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri Y	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Warneri CCM 2730	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Streptomyces	YPD agar	GCxGC-TOFMS	no
Fungi	Ascocoryne Sarcoides NRRL 50072	Minimal medium	PTR-MS and SPME GC-MS
Bacteria	Bacteroides Fragilis	n/a	n/a
Bacteria	Veillonella Spp.	n/a	n/a
Bacteria	Actinomyces Europaeus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Actinomyces Naeslundii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Azospirillum Brasilense Cd	TSA	SPME-GC	no
Bacteria	Bacillus Pumilus ES4	TSA	SPME-GC	no
Bacteria	Bacteroides Capillosus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Bacteroides Distasonis	n/a	n/a
Bacteria	Bacteroides Fragilis	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Bacteroides Ovatus	n/a	n/a
Bacteria	Bacteroides Pyogenes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Bacteroides Thetaiotamicron	n/a	n/a
Bacteria	Bacteroides Vulgatus	n/a	n/a
Bacteria	Capnocytophaga Ochracea ATCC 33596	n/a	n/a
Bacteria	Clostridium Bifermentans	n/a	n/a
Bacteria	Clostridium Difficile	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Perfringens	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Ramosum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Septicum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Sp.	n/a	n/a
Bacteria	Clostridium Sporogenes	n/a	n/a
Bacteria	Eubacterium Lentum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Fusobacterium Nucleatum	n/a	n/a
Bacteria	Fusobacterium Simiae	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Lactobacillus Acidophilus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptococcus Niger	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptostreptococcus Anaerobicus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptostreptococcus Asaccharolyticus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptostreptococcus Prevotii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Porphyromonas Gingivalis	n/a	n/a
Bacteria	Porphyromonas Gingivalis FDC381	n/a	n/a
Bacteria	Porphyromonas Gingivalis W83	n/a	n/a
Bacteria	Prevotella Intermedia ATCC 25261	n/a	n/a
Bacteria	Prevotella Loescheii	n/a	n/a
Bacteria	Prevotella Loescheii ATCC 15930	n/a	n/a
Bacteria	Propionibacterium Acnes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Propionibacterium Propionicum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Staphylococcus Epidermidis	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Fungi	Agaricus Bisporus	n/a	n/a
Fungi	Aspergillus Ustus	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Muscodor Albus			no
Fungi	Penicillium Polonicum	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Penicillium Spp			no
Fungi	Polysporus Sulfureus			no

(methyldisulfanyl)methane

Mass-Spectra

Compound Details

Synonymous names

Methyldisulfanylmethane

Methyldithiomethane

dimethyldisulphide

Dimethyldisulfide

methyldisulfanyl methane

Methyldisulfide

Dimethyl disulphide

WQOXQRCZOLPYPM-UHFFFAOYSA-N

Dimethyl disulfide

methyl disulphide

Disulfide dimethyl

METHYL DISULFIDE

(Methyldisulfanyl)methane

DMDS

Sulfa-hitech

Dimethyl disulfide, analytical standard

(Methyldithio)methane

(Methyldisulfanyl)methane #

Disulfide, dimethyl

AC1Q4HER

AC1Q4HEQ

1,2-Dimethyldisulfane

PubChem9665

Dimethyl disulfide, >=99%

AC1L1Z53

2,3-Dithiabutane

Dimethyl disulfide, 99%

NSC9370

UN2381

Dimethyl disulfide, 98%

HMDB05879

D0714

CTK2F3131

RP18575

CHEBI:4608

CCRIS 2939

C08371

BDBM233038

Methyl disulfide (8CI)

WLN: 1SS1

3P8D642K5E

HSDB 6400

LS-1499

DTXSID4025117

NSC 9370

NSC-9370

OR000230

OR291634

CHEMBL1347061

Sulfa-hitech 0382

UN 2381

(1/4)x>>u paragraph signthornAoAN

(CH3S)2

UNII-3P8D642K5E

ZINC8221057

A833808

Dimethyl disulfide, >=99.0%

DSSTox_CID_5117

KB-76616

AN-22028

TL8004165

Dimethyl disulfide, >=98%, FG

DSSTox_GSID_25117

DSSTox_RID_77673

MFCD00008561

AI3-25305

TR-021489

RTR-021489

I09-0129

Q-100719

AKOS009157459

FEMA No. 3536

FT-0625135

METHYL, [(THIOMETHYL)THIO]-

Dimethyl disulfide, natural, >=98%, FG

EN300-36043

Tox21_201525

F0001-1676

624-92-0

NCGC00259075-01

NCGC00091798-02

NCGC00091798-01

MCULE-7451882535

EINECS 272-923-9

CAS-624-92-0

Dimethyl disulfide [UN2381] [Flammable liquid]

EINECS 210-871-0

Dimethyl disulfide [UN2381] [Flammable liquid]

MolPort-003-929-787

Dimethyl disulfide, purum, >=98.0% (GC)

224638-EP2371831A1

InChI=1/C2H6S2/c1-3-4-2/h1-2H

IUPAC name

(methyldisulfanyl)methane

SMILES

CSSC

Inchi

InChI=1S/C2H6S2/c1-3-4-2/h1-2H3

Formula

C₂H₆S₂

PubChem ID

12232

Molweight

94.19

LogP

1.35

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Sulfides Sulfide thioethers sulfur compounds

mVOC Specific Details

Volatilization

The Henry's Law constant for dimethyl disulfide is reported as 1.21X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that dimethyl disulfide is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.1 days(SRC). Dimethyl disulfide's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). In a laboratory study, the volatilization rate of dimethyl disulfide from a tidal marsh soil (at field capacity or 1.5 field capacity) ranged from 0.1 to 0.4 ng (sulfur basis)/min(3). Dimethyl disulfide is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 28.7 mm Hg(4).
Literature: (1) Vitenberg AG et al; J Chromatography 112: 319-27 (1975) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Farwell SO et al; Soil Biol Biochem 11: 411-5 (1979) (4) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals: Data Compilation. New York, NY: Hemisphere Pub Corp (1989)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of dimethyl disulfide can be estimated to be 40(SRC). According to a classification scheme(2), this estimated Koc value suggests that dimethyl disulfide is expected to have very high mobility in soil. Gas chromatographic studies with various air-dry and moist soils have shown that soil can sorb atmospheric, gas phase dimethyl disulfide(3). In one closed-system test, 17-94% of input dimethyl disulfide was sorbed by the soil in 10 min(3); in a 15-day test, dimethyl disulfide sorption was 101-306 ug sorbed/g soil(3). Soil microbes were found to be important for the gas phase sorption of dimethyl disulfide as 15-day sorption in sterilized soil was only 9-98 ug sorbed/g soil(3).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Nov 7, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Bremner JM, Banwart WL; Soil Biol Biochem 8: 79-83 (1976)

Vapor Pressure

Pressure	Reference
28.7 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 65042

MS-MS Spectrum 65041

MS-MS Spectrum 122360

MS-MS Spectrum 65040

MS-MS Spectrum 122359

MS-MS Spectrum 122358

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Streptomyces Alboflavus TD-1	n/a		Wang et al., 2013
Bacteria	Achromobacter Xylosoxidans AF411019	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Actinomycetes Spp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Aeromonas Veronii	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Alcaligenes Faecalis	n/a		Zou et al., 2007
Bacteria	Alcaligenes Spp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	AMI 386	na	breathing zone of a waste collection worker	Wilkins, 1996
Bacteria	Arthrobacter Nicotianae JQ071518	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Arthrobacter Nitroguajacolius	n/a		Zou et al., 2007
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Cereus ATCC 14570		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Bacillus Polymyxa ATCC 842		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Bacillus Simplex	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Spp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Bacillus Subtilis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Bacillus Weihenstephanensis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Burkholderia Caribensis LMG 18531	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 6993	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Sacchari LMG 19450	n/a		Blom et al., 2011
Bacteria	Burkholderia Sp. AD24	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Bacteria	Burkholderia Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Tropica MTo431	n/a		Tenorio-Salgado et al., 2013
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Chryseobacterium Sp. AD48	na	na	Tyc et al., 2015
Bacteria	Citrobacter Sp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Collimonas Fungivorans Ter331	n/a		Garbeva et al., 2013
Bacteria	Collimonas Pratensis Ter91	n/a		Garbeva et al., 2013
Bacteria	Cupriavidus Necator LMG 1199	n/a		Blom et al., 2011
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10141	n/a		Dickschat et al., 2005_3
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146	n/a		Dickschat et al., 2005_3
Bacteria	Dyella Sp. AD56	na	na	Tyc et al., 2015
Bacteria	Enterobacter Spp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Enterococcus Durans ATCC 19432		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Enterococcus Faecium ATCC 19434		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Escherichia Coli	n/a		Siripatrawan et al., 2008
Bacteria	Escherichia Coli ATCC15547		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Janthinobacterium Sp. AD80	na	na	Tyc et al., 2015
Bacteria	Klebsiella Oxytoca	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Klebsiella Sp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Lactobacillus Brevis	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Lactobacillus Hilgardii	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Lactobacillus Lactis ATCC 11955		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Lactobacillus Plantarum	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Lactobacillus Sp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Lactococcus Sp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Leuconostoc Mesenteroides ATCC 8086		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Leuconostoc Mesenteroides Subsp. Mesenteroides CIRM1250	can be used to modify or intensify the flavour of industrial cheeses or fermented milks or to preserve the peculiar flavour of traditional dairy products		PogaÄiÄ‡ et al., 2015
Bacteria	Limnobacter Thiooxidans LMG 19593	n/a		Blom et al., 2011
Bacteria	Lysobacter Gummosus	n/a		Zou et al., 2007
Bacteria	Microbacterium Oxydans	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Oenococcus Oeni	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Bacteria	Paenibacillus Sp. AD87	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Bacteria	Pandoraea Norimbergensis LMG 18379	n/a		Blom et al., 2011
Bacteria	Proteus Hauseri JN092591	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Pseudochrobactrum Saccharolyticum AM180484	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Pseudomonas Aeruginosa PA01	na	na	Briard et al., 2016
Bacteria	Pseudomonas Aeruginosa PUPa3	n/a		Blom et al., 2011
Bacteria	Pseudomonas Chlororaphis 450	bacteriostatic on Agrobacterium tumefaciens C58, suppresses growth of cyanobacterium strain Synechococcus sp. PCC 7942, kills Caenorhabditis elegans	Rhizosphere of maize, Kiev region, Ukraine	Popova et al., 2014
Bacteria	Pseudomonas Chlororaphis R47	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Fluorescens R76	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Pseudomonas Frederiksbergensis S04	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Frederiksbergensis S24	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Jessenii S34	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Perolens ATCC 10757	na	sterile fish muscle (Sebastes melanops)	Miller et al., 1973
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Pseudomonas Putida USB2105	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Putida USB2106	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Syringae S22	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Tolaasii NCPPB 2192	na	na	Cantore et al., 2015
Bacteria	Pseudomonas Tolaasii USB1	na	na	Cantore et al., 2015
Bacteria	Pseudomonas Tolaasii USB66	na	na	Cantore et al., 2015
Bacteria	Pseudomonas Veronii R02	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Vranovensis R01	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudonocardia Thermophila DSM 43832	na	soil	Wilkins, 1996
Bacteria	Ralstonia Solanacearum	na	na	Spraker et al., 2014
Bacteria	Saccharomonospora Rectivirgula DSM 43113	na	soil	Wilkins, 1996
Bacteria	Saccharomonospora Viridis DSM 43017	na	soil	Wilkins, 1996
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica 4Rx13	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica AS9	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica PRI-2C	stimulates growth of Pseudomonas fluorescens Pf0-1	maize rhizosphere, Netherlands	Garbeva et al., 2014
Bacteria	Serratia Proteamaculans 568	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans 94	bacteriostatic on Agrobacterium tumefaciens C58, suppresses growth of cyanobacterium strain Synechococcus sp. PCC 7942, kills Caenorhabditis elegans	spoiled meat	Popova et al., 2014
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Serratia Sp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Sporosarcina Ginsengisoli	n/a		Zou et al., 2007
Bacteria	Staphylococcus Aureus	n/a		Elgaali et al., 2002
Bacteria	Stenotrophomonas Maltophilia	n/a		Zou et al., 2007
Bacteria	Streptococcus Agalactiae ATCC 27541		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Streptococcus Thermophilus ATCC 14485		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Streptomyces Albidoflavus AMI 246	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Albus IFO 13014	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus ETH 22014	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 28832	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor ATCC 21666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor DSM 40233	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes IFO 13814	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus ATCC 23345	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus IFO 13849	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus Subsp. Griseus DSM 40236	na	soil	Wilkins, 1996
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ETH 1666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Lateritius	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.		Gu et al., 2007
Bacteria	Streptomyces Murinus DSM 40091	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Murinus NRRL 8171	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 6445	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 7437	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Rishiriensis AMI 224	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Streptomyces Spp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Streptomyces Spp. AMI 240	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Spp. AMI 243	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Thermoviolaceus IFO 12382	n/a		Schoeller et al., 2002
Bacteria	Thermoactinomyces Vulgaris DSM 43016	na	soil	Wilkins, 1996
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Bacteria	Tsukamurella Sp. AD106	na	na	Tyc et al., 2015
Bacteria	Wautersiella Falsenii AM238687	Nematicidal activity	cow dung	XU et al., 2015
Fungi	Aspergillus Versicolor Tiraboschi	na	damp indoor environments, food products	Sunesson et al., 1995
Fungi	Fusarium Sp.			Brock et al. 2012
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Sp.			Larsen 1999
Fungi	Phialophora Fastigiata Conant	na	na	Sunesson et al., 1995
Fungi	Tuber Aestivum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Tuber Magnatum	n/a	Italian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)	Gioacchini et al., 2008
Fungi	Tuber Melanosporum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Bacteria	Alcaligenes Faecalis YMF3Â·00172	na	na	Su et al., 2016
Bacteria	Bacillus Cereus YMF3Â·00019	na	na	Su et al., 2016
Bacteria	Brevibacterium Epidermidis YMF3Â·00155	na	na	Su et al., 2016
Bacteria	Enterobacter Cloacae SM 639	na	ubiquitary,intestinal	Schoeller et al., 1997
Bacteria	Escherichia Coli		National collection of type cultures (NCTC) UK	Tait et al., 2014
Bacteria	Leuconostoc Mesenteroides Subsp. Mesenteroides CIRM1250	na	Cantal cheese	PogaÄiÄ‡ et al., 2016
Bacteria	Proteus Penneri YMF3Â·00016	na	na	Su et al., 2016
Bacteria	Proteus Vulgaris Sp.	na	na	Su et al., 2016
Bacteria	Providencia Rettgeri YMF3Â·00150	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	na	na	Su et al., 2016
Bacteria	Pseudomonas Aeruginosa ATCC 10145	na	soil, water, skin flora	Schoeller et al., 1997
Bacteria	Pseudomonas Fluorescens R2F	na	soil, water, plants	Schoeller et al., 1997
Bacteria	Pseudomonas Putida KT 2442	na	na	Schoeller et al., 1997
Bacteria	Serratia Liquefaciens SM 1302	na	soil, water, plants; digestive tracts of rodents, insects, fish, humans	Schoeller et al., 1997
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Staphylococcus Aureus		National collection of type cultures (NCTC) UK	Tait et al., 2014
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Bacteria	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Pseudomonas Aeruginosa		clinic	Preti., 2009
Fungi	Eurotium Amstelodami			Schleibinger et al.,2005
Fungi	Penicillium Brevicompactum			Schleibinger et al.,2005
Fungi	Penicillium Clavigerum		compost	Fischer et al. 2067
Fungi	Tuber Magnatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Panniferum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Bacteria	Streptomyces			Jones et al. eLife 2017;6:e21738.
Bacteria	Pseudomonas Putida BP25R	positive influence of the plant root growth and protection against soil-borne pathogens		Sheoran et al., 2015
Bacteria	Pseudomonas Putida BP25	na	black pepper root	Sheoran et al., 2015
Fungi	Tuber Borchii	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b
Fungi	Tuber Melanosporum	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Streptomyces Alboflavus TD-1	Gause's synthetic medium	Headspace, solid-phase microextraction
Bacteria	Achromobacter Xylosoxidans AF411019	LB liquid	SPME-GC/MS
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Aeromonas Veronii	n/a	n/a
Bacteria	Alcaligenes Faecalis	n/a	n/a
Bacteria	Alcaligenes Spp.	n/a	n/a
Bacteria	AMI 386	Nutrient agar CM3 + 50mg/l actidione	GC/MS
Bacteria	Arthrobacter Nicotianae JQ071518	LB liquid	SPME-GC/MS
Bacteria	Arthrobacter Nitroguajacolius	n/a	n/a
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Cereus ATCC 14570	TS broth	GC-MS SPME	yes
Bacteria	Bacillus Polymyxa ATCC 842	TS broth	GC-MS SPME	yes
Bacteria	Bacillus Simplex	n/a	n/a
Bacteria	Bacillus Spp.	n/a	n/a
Bacteria	Bacillus Subtilis	n/a	n/a
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Weihenstephanensis	n/a	n/a
Bacteria	Burkholderia Caribensis LMG 18531	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 6993	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sacchari LMG 19450	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sp. AD24	TSBA	GC-Q-TOF	no
Bacteria	Burkholderia Terricola LMG 20594	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Tropica MTo431	Potato dextrose agar	Headspace trapping/ GC-MS
Bacteria	Burkholderia Xenovorans LMG 21463	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum CV0	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chryseobacterium Sp. AD48	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Citrobacter Sp.	n/a	n/a
Bacteria	Collimonas Fungivorans Ter331	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Bacteria	Collimonas Pratensis Ter91	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Bacteria	Cupriavidus Necator LMG 1199	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10141	n/a	n/a
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146	n/a	n/a
Bacteria	Dyella Sp. AD56	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Enterobacter Spp.	n/a	n/a
Bacteria	Enterococcus Durans ATCC 19432	TS broth	GC-MS SPME	yes
Bacteria	Enterococcus Faecium ATCC 19434	TS broth	GC-MS SPME	yes
Bacteria	Escherichia Coli	Super broth made up of tryptone, yeast, NaCl	HS-SPME/GC-MS
Bacteria	Escherichia Coli ATCC15547	TS broth	GC-MS Super Q	no
Bacteria	Janthinobacterium Sp. AD80	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Klebsiella Oxytoca	n/a	n/a
Bacteria	Klebsiella Sp.	n/a	n/a
Bacteria	Lactobacillus Brevis	n/a	n/a
Bacteria	Lactobacillus Hilgardii	n/a	n/a
Bacteria	Lactobacillus Lactis ATCC 11955	TS broth	GC-MS SPME	yes
Bacteria	Lactobacillus Plantarum	n/a	n/a
Bacteria	Lactobacillus Sp.	n/a	n/a
Bacteria	Lactococcus Sp.	n/a	n/a
Bacteria	Leuconostoc Mesenteroides ATCC 8086	TS broth	GC-MS SPME	yes
Bacteria	Leuconostoc Mesenteroides Subsp. Mesenteroides CIRM1250	Man Rogosa Sharpe broth (MRS)	Tenaxâ„¢-trap/GC-MS
Bacteria	Limnobacter Thiooxidans LMG 19593	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Lysobacter Gummosus	n/a	n/a
Bacteria	Microbacterium Oxydans	n/a	n/a
Bacteria	Oenococcus Oeni	n/a	n/a
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Paenibacillus Sp. AD87	TSBA	GC-Q-TOF	no
Bacteria	Pandoraea Norimbergensis LMG 18379	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Proteus Hauseri JN092591	LB liquid	SPME-GC/MS
Bacteria	Pseudochrobactrum Saccharolyticum AM180484	LB liquid	SPME-GC/MS
Bacteria	Pseudomonas Aeruginosa PA01	minimal medium/ Brian medium	SPME-GC/MS	No
Bacteria	Pseudomonas Aeruginosa PUPa3	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Chlororaphis 450	LB medium	SPME-GC/MS	No
Bacteria	Pseudomonas Chlororaphis R47	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Fluorescens R76	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Fluorescens WCS 417r	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Frederiksbergensis S04	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Frederiksbergensis S24	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Jessenii S34	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Perolens ATCC 10757	Trypticase soil agar (BBL)	GC/MS
Bacteria	Pseudomonas Putida ISOf	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Putida USB2105	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Putida USB2106	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Syringae S22	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Tolaasii NCPPB 2192	KB	SPME-GC
Bacteria	Pseudomonas Tolaasii USB1	KB	SPME-GC
Bacteria	Pseudomonas Tolaasii USB66	KB	SPME-GC
Bacteria	Pseudomonas Veronii R02	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Vranovensis R01	LB medium	GC/MS	Yes
Bacteria	Pseudonocardia Thermophila DSM 43832	Nutrient agar CM3	GC/MS
Bacteria	Ralstonia Solanacearum	Casamino Acid Peptone Glucose agar	SPME-GC/MS	No
Bacteria	Saccharomonospora Rectivirgula DSM 43113	Nutrient agar CM3	GC/MS
Bacteria	Saccharomonospora Viridis DSM 43017	Nutrient agar CM3	GC/MS
Bacteria	Serratia Entomophilia A1MO2	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens	n/a	n/a
Bacteria	Serratia Marcescens MG1	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica 4Rx13	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica AS9	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica HRO-C48	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica PRI-2C	sand containing artificial root exudates	GC/MS	No
Bacteria	Serratia Proteamaculans 568	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans 94	LB medium	SPME-GC/MS	No
Bacteria	Serratia Proteamaculans B5a	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Sp.	n/a	n/a
Bacteria	Sporosarcina Ginsengisoli	n/a	n/a
Bacteria	Staphylococcus Aureus	TS broth	HS-SPME/GC-MS
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Streptococcus Agalactiae ATCC 27541	TS broth	GC-MS SPME	yes
Bacteria	Streptococcus Thermophilus ATCC 14485	TS broth	GC-MS SPME	yes
Bacteria	Streptomyces Albidoflavus AMI 246	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Albus IFO 13014	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Antibioticus CBS 659.68	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Antibioticus ETH 22014	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Aureofaciens ETH 13387	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Aureofaciens ETH 28832	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Coelicolor ATCC 21666	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Coelicolor DSM 40233	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Diastatochromogenes ETH 18822	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Diastatochromogenes IFO 13814	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Griseus ATCC 23345	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Griseus IFO 13849	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Griseus Subsp. Griseus DSM 40236	Nutrient agar CM3	GC/MS
Bacteria	Streptomyces Hirsutus ATCC 19773	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Hirsutus ETH 1666	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Hygroscopicus ATCC 27438	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Hygroscopicus IFO 13255	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Lateritius	n/a	n/a
Bacteria	Streptomyces Murinus DSM 40091	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Murinus NRRL 8171	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Olivaceus ETH 6445	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Olivaceus ETH 7437	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Rishiriensis AMI 224	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Bacteria	Streptomyces Spp. AMI 240	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Spp. AMI 243	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Thermoviolaceus IFO 12382	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Thermoactinomyces Vulgaris DSM 43016	Nutrient agar CM3	GC/MS
Bacteria	Thermomonospora Fusca DSM 43792	Nutrient agar CM3	GC/MS
Bacteria	Tsukamurella Sp. AD106	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Wautersiella Falsenii AM238687	LB liquid	SPME-GC/MS
Fungi	Aspergillus Versicolor Tiraboschi	DG18	GC/MS
Fungi	Fusarium Sp.			no
Fungi	Penicillium Commune Pitt	MEA	GC/MS
Fungi	Penicillium Sp.			no
Fungi	Phialophora Fastigiata Conant	DG18	GC/MS
Fungi	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)
Bacteria	Alcaligenes Faecalis YMF3Â·00172	LB medium	SPME-GC/MS	No
Bacteria	Bacillus Cereus YMF3Â·00019	LB medium	SPME-GC/MS	No
Bacteria	Brevibacterium Epidermidis YMF3Â·00155	LB medium	SPME-GC/MS	No
Bacteria	Enterobacter Cloacae SM 639	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Escherichia Coli	tryptone, yeast extract	GC-MS (SPB-5)	no
Bacteria	Leuconostoc Mesenteroides Subsp. Mesenteroides CIRM1250	curd-based broth medium	GC/MS	Yes
Bacteria	Proteus Penneri YMF3Â·00016	LB medium	SPME-GC/MS	No
Bacteria	Proteus Vulgaris Sp.	LB medium	SPME-GC/MS	No
Bacteria	Providencia Rettgeri YMF3Â·00150	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	LB medium	SPME-GC/MS	No
Bacteria	Pseudomonas Aeruginosa ATCC 10145	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Pseudomonas Fluorescens R2F	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Pseudomonas Putida KT 2442	AB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid	GC-FID,GC/MS
Bacteria	Serratia Liquefaciens SM 1302	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Staphylococcus Aureus	TS broth	GC-FID	no
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Bacteria	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Pseudomonas Aeruginosa	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Fungi	Eurotium Amstelodami	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Penicillium Brevicompactum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Penicillium Clavigerum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Tuber Panniferum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Bacteria	Streptomyces	YPD agar	GCxGC-TOFMS	no
Bacteria	Pseudomonas Putida BP25R	TSB	Propak Q adsorbent trap/GC-MS
Bacteria	Pseudomonas Putida BP25	Luria Bertani Agar	Headspace GC/MS	No
Fungi	Tuber Borchii	None	None	Yes
Fungi	Tuber Melanosporum	None	None	Yes

(methyltrisulfanyl)methane

Mass-Spectra

Compound Details

Synonymous names

methylsulfanyldisulfanyl-methane

dimethyltrisulfane

DIMETHYLTRISULFIDE

Dimethyl trisulfide

Dimethyl trisulphide

(methyltrisulfanyl)methane

YWHLKYXPLRWGSE-UHFFFAOYSA-N

Methyl trisulfide

Dimethyl trisulfide, analytical standard

DMTS

Trisulfide, dimethyl

CH3SSSCH3

trisulfane, dimethyl-

AC1L2DW2

ACMC-1CKK0

2,4-Trithiapentane

KSC223A3D

1,3-Dimethyltrisulfane #

CTK1C3031

D3418

SCHEMBL446658

NSC97324

Methyl trisulfide (8CI)

3E691T3NL1

C08372

CHEBI:4614

2,3,4-Trithiapentane

OR352850

OR022978

DTXSID9063118

Jsp006510

A823301

ZINC4097550

UNII-3E691T3NL1

AN-20923

CJ-11315

CC-26995

Dimethyl trisulfide, >=98%, FG

TRA0026026

ANW-28444

NSC-97324

NSC 97324

FCH1116209

MFCD00039808

C-34424

ZINC04097550

RT-000574

AI3-26172

DB-003633

AKOS015897465

I09-0152

Q-100435

FEMA No. 3275

3658-80-8

EINECS 222-910-9

85931-54-0

MolPort-003-939-109

InChI=1/C2H6S3/c1-3-5-4-2/h1-2H

IUPAC name

(methyltrisulfanyl)methane

SMILES

CSSSC

Inchi

InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3

Formula

C₂H₆S₃

PubChem ID

19310

Molweight

126.25

LogP

1.94

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Sulfides Sulfide thioethers sulfur compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 155616

MS-MS Spectrum 49154

MS-MS Spectrum 155618

MS-MS Spectrum 155617

MS-MS Spectrum 49152

MS-MS Spectrum 49153

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Actinomycetes Spp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	AMI 386	na	breathing zone of a waste collection worker	Wilkins, 1996
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Burkholderia Ambifaria LMG 17828	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Burkholderia Ambifaria LMG 19182	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Burkholderia Ambifaria LMG 19467	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Burkholderia Anthina LMG 20980	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222 358		Rhizosphere	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	n/a		Blom et al., 2011
Bacteria	Burkholderia Glathei LMG 14190	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Kururiensis LMG 19447	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 6993	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Sp. AD24	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Chryseobacterium Sp. AD48	inhibits growth of Serratia marcescens P87, Escherichia coli WA321 and Staphylococcus aureus 533R4; Serratia marcescens P87 lacks of prodigiosin production	na	Tyc et al., 2015
Bacteria	Collimonas Fungivorans Ter331	n/a		Garbeva et al., 2013
Bacteria	Collimonas Pratensis Ter91	n/a		Garbeva et al., 2013
Bacteria	Cupriavidus Necator LMG 1199	n/a		Blom et al., 2011
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10141	n/a		Dickschat et al., 2005_3
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146	n/a		Dickschat et al., 2005_3
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a		Dickschat et al., 2005_4
Bacteria	Dyella Sp. AD56	inhibits growth of Serratia marcescens P87, Escherichia coli WA321 and Staphylococcus aureus 533R4; Serratia marcescens P87 lacks of prodigiosin production	na	Tyc et al., 2015
Bacteria	Enterococcus Durans ATCC 19432		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Klebsiella Oxytoca	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Lactobacillus Lactis ATCC 11955		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Lactobacillus Sp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Lactococcus Sp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Leuconostoc Mesenteroides ATCC 8086		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Leuconostoc Mesenteroides Subsp. Cremoris CIRM1303	can be used to modify or intensify the flavour of industrial cheeses or fermented milks or to preserve the peculiar flavour of traditional dairy products		PogaÄiÄ‡ et al., 2015
Bacteria	Listeria Monocytogenes ATCC 19115		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Listeria Monocytogenes ATCC 43256		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Loktanella Sp. Bio-204	n/a		Dickschat et al., 2005_4
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Bacteria	Paenibacillus Sp. AD87	bacterial interations	rhizosphere and bulk soil of Carex arenaria	Tyc et al. 2017
Bacteria	Pandoraea Norimbergensis LMG 18379	n/a		Blom et al., 2011
Bacteria	Pseudomonas Aeruginosa PUPa3	n/a		Blom et al., 2011
Bacteria	Pseudomonas Aurantiaca	Inhibition of mycelium growth and spore germination		Fernando et al., 2005
Bacteria	Pseudomonas Chlororaphis	Inhibition of mycelium growth and spore germination		Fernando et al., 2005
Bacteria	Pseudomonas Chlororaphis R47	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Corrugate	Inhibition of mycelium growth and spore germination		Fernando et al., 2005
Bacteria	Pseudomonas Fluorescens	Inhibition of mycelium growth and spore germination		Fernando et al., 2005
Bacteria	Pseudomonas Fluorescens R76	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Frederiksbergensis S04	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Frederiksbergensis S24	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Jessenii S34	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Perolens ATCC 10757	na	sterile fish muscle (Sebastes melanops)	Miller et al., 1973
Bacteria	Pseudomonas Putida BP25	na	black pepper root	Sheoran et al., 2015
Bacteria	Pseudomonas Putida BP25R	positive influence of the plant root growth and protection against soil-borne pathogens		Sheoran et al., 2015
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Pseudomonas Putida USB2105	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Putida USB2106	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Syringae S22	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Veronii R02	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Vranovensis R01	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudonocardia Thermophila DSM 43832	na	soil	Wilkins, 1996
Bacteria	Saccharomonospora Rectivirgula DSM 43113	na	soil	Wilkins, 1996
Bacteria	Saccharomonospora Viridis DSM 43017	na	soil	Wilkins, 1996
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens Db11	n/a		Weise et al., 2014
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica 4Rx13	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica AS9	n/a		Weise et al., 2014
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans 568	n/a		Weise et al., 2014
Bacteria	Serratia Sp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Shewanella Algae YM8	inhibits mycelial growth of Aspergillus flavus and germination of Aspergillus flavus' conidia	sea sediment in east China coast	Gong et al., 2015
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Streptococcus Thermophilus ATCC 14485		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Streptomyces			Jones et al. eLife 2017;6:e21738.
Bacteria	Streptomyces Albidoflavus AMI 246	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Albus IFO 13014	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus ETH 22014	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 28832	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor ATCC 21666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor DSM 40233	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes IFO 13814	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus ATCC 23345	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus IFO 13849	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus Subsp. Griseus DSM 40236	na	soil	Wilkins, 1996
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ETH 1666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 6445	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Rishiriensis AMI 224	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Streptomyces Spp.	This compound is assumed to have an antagonistic effect against sapstain fungi.		Schulz and Dickschat, 2007
Bacteria	Streptomyces Spp. AMI 240	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Spp. AMI 243	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Thermoviolaceus IFO 12382	n/a		Schoeller et al., 2002
Bacteria	Thermoactinomyces Vulgaris DSM 43016	na	soil	Wilkins, 1996
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Bacteria	Tsukamurella Sp. AD106	inhibits growth of Serratia marcescens P87, Escherichia coli WA321 and Staphylococcus aureus 533R4; Serratia marcescens P87 lacks of prodigiosin production	na	Tyc et al., 2015
Bacteria	Urkholderia Phenoliruptrix LMG 22037		Rhizosphere	Blom et al., 2011
Fungi	Fusarium Sp.			Dickschat et a
Fungi	Penicillium Sp.			Citron et al. 2012
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014
Fungi	Tuber Aestivum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Tuber Borchii	Aroma active compound in Tuber melanosporum and Tuber aestivum syn Tuber uncinatum	na	Splivallo and Ebeler 2015
Fungi	Tuber Magnatum	n/a	Italian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)	Gioacchini et al., 2008
Fungi	Tuber Melanosporum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Bacteria	Enterobacter Cloacae SM 639	na	ubiquitary,intestinal	Schoeller et al., 1997
Bacteria	Leuconostoc Mesenteroides Subsp. Cremoris CIRM1303	na	goat cheese	PogaÄiÄ‡ et al., 2016
Bacteria	Pseudomonas Aeruginosa ATCC 10145	na	soil, water, skin flora	Schoeller et al., 1997
Bacteria	Pseudomonas Putida KT 2442	na	na	Schoeller et al., 1997
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Myxobacterium Spp.	n/a		Dickschat et al., 2004
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Fungi	Tuber Magnatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Fungi	Tuber Melanosporum		T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	AMI 386	Nutrient agar CM3 + 50mg/l actidione	GC/MS
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Cereus B-569	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Burkholderia Ambifaria LMG 17828	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Ambifaria LMG 19182	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Ambifaria LMG 19467	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Anthina LMG 20980	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222 358	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glathei LMG 14190	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Kururiensis LMG 19447	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 22485	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 6993	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sp. AD24	TSBA	GC-Q-TOF	no
Bacteria	Burkholderia Xenovorans LMG 21463	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum CV0	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chryseobacterium Sp. AD48	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Collimonas Fungivorans Ter331	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Bacteria	Collimonas Pratensis Ter91	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Bacteria	Cupriavidus Necator LMG 1199	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10141	n/a	n/a
Bacteria	Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146	n/a	n/a
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a	n/a
Bacteria	Dyella Sp. AD56	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Enterococcus Durans ATCC 19432	TS broth	GC-MS SPME	yes
Bacteria	Klebsiella Oxytoca	n/a	n/a
Bacteria	Lactobacillus Lactis ATCC 11955	TS broth	GC-MS SPME	yes
Bacteria	Lactobacillus Sp.	n/a	n/a
Bacteria	Lactococcus Sp.	n/a	n/a
Bacteria	Leuconostoc Mesenteroides ATCC 8086	TS broth	GC-MS SPME	yes
Bacteria	Leuconostoc Mesenteroides Subsp. Cremoris CIRM1303	Man Rogosa Sharpe broth (MRS)	Tenaxâ„¢-trap/GC-MS
Bacteria	Listeria Monocytogenes ATCC 19115	TS broth	GC-MS SPME	yes
Bacteria	Listeria Monocytogenes ATCC 43256	TS broth	GC-MS SPME	yes
Bacteria	Loktanella Sp. Bio-204	n/a	n/a
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Paenibacillus Sp. AD87	TSBA	GC-Q-TOF	no
Bacteria	Pandoraea Norimbergensis LMG 18379	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Aeruginosa PUPa3	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Aurantiaca	n/a	n/a
Bacteria	Pseudomonas Chlororaphis	n/a	n/a
Bacteria	Pseudomonas Chlororaphis R47	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Corrugate	n/a	n/a
Bacteria	Pseudomonas Fluorescens	n/a	n/a
Bacteria	Pseudomonas Fluorescens R76	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Frederiksbergensis S04	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Frederiksbergensis S24	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Jessenii S34	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Perolens ATCC 10757	Trypticase soil agar (BBL)	GC/MS
Bacteria	Pseudomonas Putida BP25	Luria Bertani Agar	Headspace GC/MS	No
Bacteria	Pseudomonas Putida BP25R	TSB	Propak Q adsorbent trap/GC-MS
Bacteria	Pseudomonas Putida ISOf	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Putida USB2105	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Putida USB2106	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Syringae S22	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Veronii R02	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Vranovensis R01	LB medium	GC/MS	Yes
Bacteria	Pseudonocardia Thermophila DSM 43832	Nutrient agar CM3	GC/MS
Bacteria	Saccharomonospora Rectivirgula DSM 43113	Nutrient agar CM3	GC/MS
Bacteria	Saccharomonospora Viridis DSM 43017	Nutrient agar CM3	GC/MS
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Serratia Entomophilia A1MO2	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens Db11	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Marcescens MG1	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica 4Rx13	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica AS9	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Plymuthica HRO-C48	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans 568	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Sp.	n/a	n/a
Bacteria	Shewanella Algae YM8	NA medium	SPME-GC/MS	Yes
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Streptococcus Thermophilus ATCC 14485	TS broth	GC-MS SPME	yes
Bacteria	Streptomyces	YPD agar	GCxGC-TOFMS	no
Bacteria	Streptomyces Albidoflavus AMI 246	n/a	n/a
Bacteria	Streptomyces Albus IFO 13014	n/a	n/a
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	n/a	n/a
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a	n/a
Bacteria	Streptomyces Antibioticus ETH 22014	n/a	n/a
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a	n/a
Bacteria	Streptomyces Aureofaciens ETH 28832	n/a	n/a
Bacteria	Streptomyces Coelicolor ATCC 21666	n/a	n/a
Bacteria	Streptomyces Coelicolor DSM 40233	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes IFO 13814	n/a	n/a
Bacteria	Streptomyces Griseus ATCC 23345	n/a	n/a
Bacteria	Streptomyces Griseus IFO 13849	n/a	n/a
Bacteria	Streptomyces Griseus Subsp. Griseus DSM 40236	Nutrient agar CM3	GC/MS
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a	n/a
Bacteria	Streptomyces Hirsutus ETH 1666	n/a	n/a
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a	n/a
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 6445	n/a	n/a
Bacteria	Streptomyces Rishiriensis AMI 224	n/a	n/a
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Bacteria	Streptomyces Spp. AMI 240	n/a	n/a
Bacteria	Streptomyces Spp. AMI 243	n/a	n/a
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a	n/a
Bacteria	Streptomyces Thermoviolaceus IFO 12382	n/a	n/a
Bacteria	Thermoactinomyces Vulgaris DSM 43016	Nutrient agar CM3	GC/MS
Bacteria	Thermomonospora Fusca DSM 43792	Nutrient agar CM3	GC/MS
Bacteria	Tsukamurella Sp. AD106	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Urkholderia Phenoliruptrix LMG 22037	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Fungi	Fusarium Sp.			no
Fungi	Penicillium Sp.			no
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No
Fungi	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Borchii	na	SPME-GC/MS/O); GC-R	Yes
Fungi	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)
Bacteria	Enterobacter Cloacae SM 639	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Leuconostoc Mesenteroides Subsp. Cremoris CIRM1303	curd-based broth medium	GC/MS	Yes
Bacteria	Pseudomonas Aeruginosa ATCC 10145	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Pseudomonas Putida KT 2442	AB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid	GC-FID,GC/MS
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Myxobacterium Spp.	n/a	n/a
Fungi	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi	Tuber Melanosporum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi	Tuber Melanosporum			Yes

Heptan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Hydroxyheptane

BBMCTIGTTCKYKF-UHFFFAOYSA-N

Gentanol

Heptanol

Enanthic alcohol

Enanthyl alcohol

Hydroxy heptane

Heptyl alcohol

Hexyl carbinol

1-Hydroxyheptane

l'Alcool n-heptylique primaire

n-Heptanol

AC1L1QBW

AC1Q7CPB

HE4

n-Heptyl alcohol

1-HEPTANOL

ACMC-1BWJZ

Alcohol C7

C7 alcohol

heptanol-1

Heptyl alcohol, primary

1-Hept

1-heptyl alcohol

Pri-n-heptyl alcohol

1-Heptanol, analytical standard

SCHEMBL2077

Alcohol C-7

Heptan-1-ol

Heptane-1-ol

Heptyl alcohol (natural)

KSC175K2D

n-Heptanol-1

7816AF

NSC3703

BDBM22605

CTK0H5521

Fatty alcohol(C7)

l'Alcool N-heptylique primaire [French]

n-C7H15OH

WLN: Q7

CHEMBL273459

HEPTYL ALCOHOL, N-

8JQ5607IO5

HSDB 1077

LTBB001122

n-Heptan-1-ol

DTXSID8021937

FEMA Number 2548

Jsp000878

LP003977

LS-2790

NSC 3703

NSC-3703

STL280281

A802399

CHEBI:88619

DSSTox_CID_1937

UNII-8JQ5607IO5

ZINC1666984

AN-43084

ANW-16310

DSSTox_GSID_21937

TRA0005177

1-Heptanol, 98%

DSSTox_RID_76413

Heptyl alcohol, natural, 98%

LMFA05000122

MFCD00002986

AI3-15363

N-Heptanol-1 [French]

RTR-002298

TR-002298

AKOS000120104

J-002619

S14-1469

BRN 1731686

FEMA No. 2548

FT-0607877

Tox21_201247

Tox21_303470

111-70-6

3B1-000443

F0001-0245

Z1259087039

Heptyl alcohol, >=97%, FCC, FG

MCULE-5882959353

NCGC00249005-01

NCGC00257506-01

NCGC00258799-01

CAS-111-70-6

EINECS 203-897-9

EINECS 258-615-7

53535-33-4

1-Heptanol, 99% 100ml

MolPort-001-779-717

1-Heptanol, >=99.5% (GC)

184020-EP2269986A1

184020-EP2272817A1

184020-EP2380568A1

1-Heptanol, purum, >=99.0% (GC)

4-01-00-01731 (Beilstein Handbook Reference)

InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H

IUPAC name

heptan-1-ol

SMILES

CCCCCCCO

Inchi

InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

Formula

C₇H₁₆O

PubChem ID

8129

Molweight

116.204

LogP

2.14

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for 1-heptanol is 1.88X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-heptanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2.2 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 20 days(SRC). 1-Heptanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Heptanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.216 mm Hg(3).
Literature: (1) Butler JAV; J Chem Soc pp. 280-5 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressures, Gulf Publ Co, Houston TX p.391 (1994)

Soil Adsorption

The Koc of 1-heptanol is estimated as 74(SRC), using a water solubility of 1,670 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1-heptanol is expected to have high mobility in soil.
Literature: (1) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 438 (2003) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.2163 mm Hg at 25 deg C	Yaws CL; Handbook of Vapor Pressures, Gulf Publ Co, Houston TX p.391 (1994)

MS-Links

MS-MS Spectrum 45422

MS-MS Spectrum 129651

MS-MS Spectrum 129652

MS-MS Spectrum 45421

MS-MS Spectrum 45420

MS-MS Spectrum 129653

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Caledonica LMG 19076	n/a		Blom et al., 2011
Bacteria	Burkholderia Caribensis LMG 18531	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222 358		Rhizosphere	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	n/a		Blom et al., 2011
Bacteria	Burkholderia Glathei LMG 14190	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a		Blom et al., 2011
Bacteria	Burkholderia Kururiensis LMG 19447	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Sacchari LMG 19450	n/a		Blom et al., 2011
Bacteria	Burkholderia Sordidicola LMG 22029	n/a		Blom et al., 2011
Bacteria	Burkholderia Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Thailandensis LMG 20219	n/a		Blom et al., 2011
Bacteria	Burkholderia Tropica LMG 22274	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum	n/a		Blom et al., 2011
Bacteria	Cupriavidus Necator LMG 1199	n/a		Blom et al., 2011
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Limnobacter Thiooxidans LMG 19593	n/a		Blom et al., 2011
Bacteria	Pseudomonas Chlororaphis	n/a		Blom et al., 2011
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011
Fungi	Ascocoryne Sp			Griffin et al. 2012
Fungi	Fusarium Culmorum			Savelâ€™eva et al 2016
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Fungi	Tuber Borchii	n/a		Splivallo et al., 2007
Fungi	Tuber Indicum	n/a		Splivallo et al., 2007
Fungi	Tuber Melanosporum	n/a		Splivallo et al., 2007
Fungi	Aspergillus Flavus NRRL 18543	n/a		Beck et al., 2012
Fungi	Aspergillus Flavus NRRL 25347	n/a		Beck et al., 2012
Fungi	Aspergillus Niger NRRL 326	n/a		Beck et al., 2012
Fungi	Aspergillus Parasiticus NRRL 5862	n/a		Beck et al., 2012
Fungi	Fusarium Graminearum 15AcDON	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON 1001ta	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON ZFR 29	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_4	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_9	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1002t	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 11791	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1509	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 8046	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL38369	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL6394	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 15	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 37	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 51	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV 357	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 119	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 23	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 48	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_8	n/a		Busko et al., 2014
Fungi	Penicillium Glabrum NRRL 766	n/a		Beck et al., 2012
Fungi	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Cereus B-569	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Andropogonis LMG 2129	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caledonica LMG 19076	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caribensis LMG 18531	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222	MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222 358	MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glathei LMG 14190	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Graminis LMG 18924	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Kururiensis LMG 19447	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 22485	MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sacchari LMG 19450	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sordidicola LMG 22029	MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Terricola LMG 20594	MR-VP and LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Thailandensis LMG 20219	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Tropica LMG 22274	MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cupriavidus Necator LMG 1199	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Escherichia Coli OP50	MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Limnobacter Thiooxidans LMG 19593	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Chlororaphis	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Fluorescens WCS 417r	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Putida ISOf	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Entomophilia A1MO2	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens MG1	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica IC14	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans B5a	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi	Ascocoryne Sp			no
Fungi	Fusarium Culmorum			no
Fungi	Tuber Aestivum	n/a	n/a
Fungi	Tuber Borchii	n/a	n/a
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	n/a
Fungi	Aspergillus Flavus NRRL 18543	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Flavus NRRL 25347	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Niger NRRL 326	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Parasiticus NRRL 5862	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Fusarium Graminearum 15AcDON	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON 1001ta	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON ZFR 29	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_4	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1002t	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 11791	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1509	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 8046	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL38369	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL6394	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 15	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 37	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 51	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV 357	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 119	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 23	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 48	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Penicillium Glabrum NRRL 766	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Rhizopus Stolonifer NRRL 54667	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS

2H-benzotriazole

Mass-Spectra

Compound Details

Synonymous names

Pseudoazimidobenzene

Azimidobenzene

Aziminobenzene

Benzisotriazole

benzotriazol

Benzotriazole

Benztriazole

indazolamine

azaindazole

QRUDEWIWKLJBPS-UHFFFAOYSA-N

Benzene azimide

Benzotriazole, analytical standard

BtaH

1H-Benzotriazole

2H-Benzotriazole

1H-Benzotriazol

Cobratec#99

0CT

3uzj

AC1Q4XBF

1 h-benzotriazole

1,2-Aminoazophenylene

1,2-Aminozophenylene

AC1L1O9Y

Benzotriazole (VAN)

Cobratec #99

Cobratec 35G

Cobratec 99

SCHEMBL8956

1,3-Benzotriazole

1,3-Triazaindene

CCRIS 78

KSC486M6D

1H-Benzotriazole (VAN8C

2,3-Diazaindole

ACMC-209ruz

CHEMBL84963

NSC3058

PubChem16004

1,2,-Aminozophenylene

B0094

BDBM36293

cobr atec #99

CTK1A4424

CTK3I6661

RP09726

RP19335

STR01561

86110UXM5Y

DSSTox_CID_147

HMS3091M10

HSDB 4143

ZINC332008

1H-1,3-Benzotriazole

BC227994

Benzotriazole, reagent grade, 97%

Cobratec No. 99

CS-D1407

DTXSID6020147

HE027222

HE073936

HE241860

HE330746

LS-1972

NSC-3058

PS-3644

SBB060070

STL281967

ZB010624

1,2,3-Benzotriazol

1,2,3-BENZOTRIAZOLE

1,2,3-Benztriazole

1,2,3-Triazaindene

CHEBI:75331

NCI-C03521

U-6233

UNII-86110UXM5Y

WLN: T56 BMNNJ

Z-2915

AB0008382

AJ-19511

AK-44446

AN-24306

ANW-40377

BP-21454

DSSTox_GSID_20147

KB-47717

SC-15698

ST2415491

TRA0094454

DSSTox_RID_75400

MFCD00005699

ZINC00332008

AI3-15984

Benzotriazole, ReagentPlus(R), 99%

DB-022595

RTR-029656

ST51046317

TR-029656

1,3-Triaza-1H-indene

AKOS000119181

AKOS025396849

S14-0924

W-100172

Z57127352

1,2,3-1h-benzotriazole

1H-1,2,3-Benzotriazole

BB 0243857

BRN 0112133

FT-0606217

FT-0698151

MLS002302971

SMR001252218

1,2,3-Benzotriazole(BTA)

95-14-7

Tox21_201501

Tox21_302934

273-02-9

Benzotriazole, Vetec(TM) reagent grade, 98%

F2190-0645

CAS-95-14-7

1,2,3-Triaza-1H-indene

1H-Benzotriazole, 99% 50g

MCULE-2848618742

NCGC00091322-01

NCGC00091322-02

NCGC00256574-01

NCGC00259052-01

AB00374479-06

EINECS 202-394-1

25377-81-5

27556-51-0

28880-01-5

70644-74-5

83202-91-9

94160-69-7

115773-98-3

116421-31-9

152206-50-3

197463-08-4

1H-Benzotriazole, >=98.0% (N)

3334-EP2270010A1

3334-EP2270113A1

3334-EP2272828A1

3334-EP2272935A1

3334-EP2280000A1

3334-EP2281563A1

3334-EP2281818A1

3334-EP2284920A1

3334-EP2289883A1

3334-EP2292586A2

3334-EP2292593A2

3334-EP2292597A1

3334-EP2292611A1

3334-EP2298753A1

3334-EP2301918A1

3334-EP2301921A1

3334-EP2301924A1

3334-EP2301926A1

3334-EP2305651A1

3334-EP2308562A2

3334-EP2308839A1

3334-EP2308840A1

3334-EP2308849A1

3334-EP2308850A1

3334-EP2308854A1

3334-EP2314575A1

3334-EP2315502A1

3334-EP2316459A1

3334-EP2371811A2

3334-EP2372804A1

3334-EP2377847A1

3334-EP2378585A1

MolPort-000-151-332

1334724-96-7

1H-Benzo[d][1,2,3]triazole

22608-EP2315502A1

2H-benzo[d][1,2,3]triazole

81449-EP2275411A2

81449-EP2305687A1

AC-907/34124039

4-26-00-00093 (Beilstein Handbook Reference)

InChI=1/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9

IUPAC name

2H-benzotriazole

SMILES

C1=CC2=NNN=C2C=C1

Inchi

InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

Formula

C₆H₅N₃

PubChem ID

7220

Molweight

119.127

LogP

1.26

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzotriazoles triazoles benzenoids nitrogen containing compounds

mVOC Specific Details

Volatilization

The Henry's Law constant for 1,2,3- benzotriazole is estimated as 3.2X10-7 atm-cu m/mole(SRC) derived from its vapor pressure, 0.04 mm Hg(1), and water solubility, 19,800 mg/l(1). This Henry's Law constant indicates that 1,2,3-benzotriazole is expected to be essentially nonvolatile from water surfaces(2). 1,2,3-Benzotriazole is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1). The pKa of benzotriazole is 8.37(3), indicating that this compound will exist in the cation form in the environment. Volatilization from dry or moist soil surfaces is not expected to be an important fate process because the cation is not expected to volatilize.
Literature: (1) Davis LN et al; Investigation of selected potential environmental contaminants: benzotriazoles. Washington, DC: USEPA-560/ 2-77-001 (1977) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Serjeant EP Dempsey B; Ionisation constants of organic acids in aqueous solution; IUPAC Chemical Data Series, no 23. NY, NY; Pergamon Press p. 159 (1979)

Soil Adsorption

The Koc of 1,2,3-benzotriazole is estimated as 145(SRC), using a log Kow of 1.44(1) and a regression-derived equation(2). According to a classification scheme(3), these estimated Koc values suggests that 1,2,3- benzotriazole is expected to have high mobility in soil. However, mobility of 1,2,3-benzotriazole will be affected by pH(2): the pKa of benzotriazole is 8.37(4), indicating that this compound will exist in the cation form in the environment and cations generally adsorb to organic carbon and clay more strongly than their neutral counterparts.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 18 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP Dempsey B; Ionisation constants of organic acids in aqueous solution; IUPAC Chemical Data Series, no 23. NY, NY; Pergamon Press p. 159 (1979)

Vapor Pressure

Pressure	Reference
4.0X01-2 mm Hg @ 20 deg C	Davis LN et al; Investigation of selected potential environmental contaminants: benzotriazoles. USEPA-560/2-77-001. Washington, DC: US EPA (1977)

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillaceae		Rhizosphere	Blom et al., 2011
Bacteria	Bacillus Spp.	n/a		Blom et al., 2011
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Anthina LMG 20980	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222 358		Rhizosphere	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 6993	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Sacchari LMG 19450	n/a		Blom et al., 2011
Bacteria	Burkholderia Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Thailandensis LMG 20219	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Pseudomonas Aeruginosa PUPa3	n/a		Blom et al., 2011
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillaceae	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Bacillus Spp.	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Andropogonis LMG 2129	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Anthina LMG 20980	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222 358	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 22485	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 6993	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sacchari LMG 19450	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Terricola LMG 20594	LB and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Thailandensis LMG 20219	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum CV0	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Aeruginosa PUPa3	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Fluorescens WCS 417r	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Putida ISOf	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens MG1	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica HRO-C48	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica IC14	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans B5a	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)

2-methylquinoxaline

Mass-Spectra

Compound Details

Synonymous names

Methylquinoxaline

ALHUXMDEZNLFTA-UHFFFAOYSA-N

2-METHYLBENZOPYRAZINE

2-METHYLQUINOXALINE

AC1L2MUB

2-Methyl quinoxaline

2-methyl-quinoxaline

ACMC-1BIYR

AC1Q2P8L

KSC214K0N

P440

SCHEMBL28571

A9429

2-Methylquinoxaline, >=97%

03VU31MV6J

M0580

VZ34772

2-Methylquinoxaline, 97%

NSC65587

Quinoxaline, 2-methyl-

UNII-03VU31MV6J

ZINC391208

CCRIS 2948

HE019535

AK307606

STL451646

ZB012001

CHEMBL3287983

DTXSID50222831

2-methyl-1,4-naphthyridine

TRA0003471

CJ-03492

KB-25135

AB0017009

ANW-36214

NSC-65587

NSC 65587

ZINC00391208

CHEBI:132812

MFCD00006727

ST50411949

DB-013500

TC-064357

RTC-064357

AI3-50958

LS-143043

NCIOpen2_000305

AKOS015842561

I14-6314

W-104484

BRN 0113307

FT-0613078

Z1741794235

MCULE-2015871894

7251-61-8

EINECS 230-664-9

64828-56-4

MolPort-001-781-616

5-23-07-00219 (Beilstein Handbook Reference)

InChI=1/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H

IUPAC name

2-methylquinoxaline

SMILES

CC1=NC2=CC=CC=C2N=C1

Inchi

InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3

Formula

C₉H₈N₂

PubChem ID

23686

Molweight

144.177

LogP

1.43

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids nitrogen compounds pyrazines

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Bacillus Cereus B-569	n/a	Blom et al., 2011
Bacteria	Burkholderia Andropogonis LMG 2129	n/a	Blom et al., 2011
Bacteria	Burkholderia Anthina LMG 20980	n/a	Blom et al., 2011
Bacteria	Burkholderia Caledonica LMG 19076	n/a	Blom et al., 2011
Bacteria	Burkholderia Caribensis LMG 18531	n/a	Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a	Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	n/a	Blom et al., 2011
Bacteria	Burkholderia Glathei LMG 14190	n/a	Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a	Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a	Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a	Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a	Blom et al., 2011
Bacteria	Burkholderia Lata LMG 6993	n/a	Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a	Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a	Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a	Blom et al., 2011
Bacteria	Burkholderia Sacchari LMG 19450	n/a	Blom et al., 2011
Bacteria	Burkholderia Terricola LMG 20594	n/a	Blom et al., 2011
Bacteria	Burkholderia Thailandensis LMG 20219	n/a	Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a	Blom et al., 2011
Bacteria	Cellulomonas Uda	n/a	Blom et al., 2011
Bacteria	Cupriavidus Necator LMG 1199	n/a	Blom et al., 2011
Bacteria	Escherichia Coli OP50	n/a	Blom et al., 2011
Bacteria	Pseudomonas Chlororaphis	n/a	Blom et al., 2011
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a	Blom et al., 2011
Bacteria	Serratia Entomophilia A1MO2	n/a	Blom et al., 2011
Bacteria	Serratia Marcescens MG1	n/a	Blom et al., 2011
Bacteria	Serratia Plymuthica HRO-C48	n/a	Blom et al., 2011
Bacteria	Serratia Plymuthica IC14	n/a	Blom et al., 2011
Bacteria	Serratia Proteamaculans B5a	n/a	Blom et al., 2011

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Bacillus Cereus B-569	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Andropogonis LMG 2129	MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Anthina LMG 20980	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caledonica LMG 19076	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caribensis LMG 18531	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Fungorum LMG 16225	MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glathei LMG 14190	LB, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Graminis LMG 18924	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 22485	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 6993	MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sacchari LMG 19450	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Terricola LMG 20594	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Thailandensis LMG 20219	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cellulomonas Uda	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cupriavidus Necator LMG 1199	Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Escherichia Coli OP50	MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Chlororaphis	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Fluorescens WCS 417r	MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Entomophilia A1MO2	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens MG1	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica HRO-C48	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica IC14	MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans B5a	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)

Results for: Species: Burkholderia xenovorans LMG 21463 Signature

3-methylbutan-1-ol

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2-phenylethanol

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Hexan-1-ol

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Undecan-2-one

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3-methylbutanoic Acid

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(methyldisulfanyl)methane

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(methyltrisulfanyl)methane

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Heptan-1-ol

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2H-benzotriazole

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2-methylquinoxaline

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Results for:
Species: Burkholderia xenovorans LMG 21463

Signature