Results for:
Species: Penicillium crustosum

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

Microorganism:

Yes

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-methylpropan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Isopropylcarbinol

isobutylalcohol

Isobutylalkohol

Alcool isobutylique

Isobutanol

1-Hydroxymethylpropane

Fermentation butyl alcohol

Isobutanol, Spectrophotometric Grade

Isobutyl alcohol|

ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

ISOBUTYL ALCOHOL

NATURAL ISOBUTYL ALCOHOL

2-methylpropanoI

2-Methylpropanol

Butanol-iso

IBl

iso butanol

iso-butanol

Isobutanol or isobutyl alcohol

i-Butanol

Isobutyl Alcohol Reagent ACS

2-Methylpropyl alcohol

5OZ

AC1L1MSV

AC1Q1PQD

Iso-butyl alcohol

i-Butyl alcohol

Isobutylalkohol [Czech]

2-Methyl propanol

2-methyl-propanol

Isobutanol, HPLC Grade

Alcool isobutylique [French]

2-Methylpropanol-1

iso-C4H9OH

Isobutyl alcohol (natural)

HSDB 49

Isobutyl Alcohol (Fragrance Grade)

KSC377G2F

UNII-WB09NY83YA component ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

2-methyl-l-propanol

ACMC-209pff

NSC5708

UN1212

56F9Z98TEM

CTK2H7322

HMDB06006

I0094

Z1849

2-Methyl-1-propanol

2-Methylpropan-1-ol

ACT03408

BIDD:ER0628

CHEMBL269630

Methyl-2 propanol-1

RL05045

2-methyl-1-propanyl alcohol

C14710

CCRIS 2300

LTBB002055

RCRA waste number U140

UNII-56F9Z98TEM

DTXSID0021759

FEMA Number 2179

LS-1756

NSC 5708

NSC-5708

OR000149

OR250242

OR328314

Propanol, 2-methyl-

UN 1212

WLN: Q1Y1&1

2-Methyl-1-propanol, analytical standard

CHEBI:46645

DSSTox_CID_1759

PROPOXY, 2-METHYL-

ZINC1687155

2-methyl-propan-1-ol

AN-42121

ANW-37225

CJ-27908

DSSTox_GSID_21759

KB-25207

TRA0023784

DSSTox_RID_76310

LMFA05000100

MFCD00004740

ZINC01687155

AI3-01777

RTR-025160

TR-025160

AKOS000118740

J-509912

RCRA waste no. U140

1-Propanol, 2-methyl-

BRN 1730878

FEMA No. 2179

FT-0627343

78-83-1

I14-19788

Z955123524

Tox21_201214

Alcohols, C8-13-iso-

F0001-2058

Isobutyl alcohol, ACS reagent, >=99.0%

2-Methyl-1-propanol, 99%

CAS-78-83-1

Isobutyl alcohol, >=99%, FCC, FG

MCULE-6294327194

NCGC00091851-01

NCGC00091851-02

NCGC00258766-01

2-Methyl-1-propanol, United States Pharmacopeia (USP) Reference Standard

EINECS 201-148-0

EINECS 273-552-5

68989-27-5

821-EP2269986A1

821-EP2274983A1

821-EP2284157A1

821-EP2287152A2

821-EP2305825A1

821-EP2308857A1

821-EP2380568A1

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

Isobutanol or isobutyl alcohol [UN1212] [Flammable liquid]

2-Methyl-1-propanol, 99.5%

2-Methyl-1-propanol, LR, >=99%

MolPort-001-785-833

2-Methyl-1-propanol, AR, 99%

2-Methyl-1-propanol, ACS spectrophotometric grade, >=99.0%

28287-EP2270012A1

28287-EP2270013A1

28287-EP2272849A1

28287-EP2275423A1

28287-EP2280005A1

28287-EP2289509A2

28287-EP2289884A1

28287-EP2289892A1

28287-EP2292576A2

28287-EP2292613A1

28287-EP2295424A1

28287-EP2298313A1

28287-EP2298751A2

28287-EP2301919A1

28287-EP2305033A1

28287-EP2305254A1

28287-EP2305625A1

28287-EP2305647A1

28287-EP2305681A1

28287-EP2305825A1

28287-EP2308849A1

28287-EP2308850A1

28287-EP2308864A1

28287-EP2311801A1

28287-EP2311802A1

28287-EP2311803A1

28287-EP2311821A1

28287-EP2311838A1

28287-EP2314577A1

28287-EP2371814A1

28287-EP2374780A1

28287-EP2374781A1

28287-EP2377844A2

45218-EP2292616A1

45218-EP2311821A1

74956-EP2275411A2

74956-EP2275414A1

74956-EP2281821A1

74956-EP2298763A1

74956-EP2305254A1

74956-EP2305667A2

74956-EP2308838A1

74956-EP2374780A1

74956-EP2374781A1

2-Methyl-1-propanol, anhydrous, 99.5%

Isobutanol or isobutyl alcohol [UN1212] [Flammable liquid]

13259-29-5 (hydrochloride salt)

3453-79-0 (aluminum salt)

2-Methyl-1-propanol, ACS reagent, >=99.0%

2-Methyl-1-propanol, JIS special grade, >=99.0%

2-Methyl-1-propanol, for HPLC, 99.5%

2-Methyl-1-propanol, SAJ first grade, >=99.0%

4-01-00-01588 (Beilstein Handbook Reference)

Isobutanol, ACS, 99.0% min. 500ml

2-Methyl-1-propanol, reag. ISO, 99%, UV HPLC spectroscopic

7425-80-1 (titanium(+4) salt)

2-Methyl-1-propanol, BioUltra, for molecular biology, >=99.5% (GC)

2-Methyl-1-propanol, p.a., ACS reagent, 99.0%

2-Methyl-1-propanol, puriss. p.a., ACS reagent, >=99.5% (GC)

InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H

2-Methyl-1-propanol, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99% (GC)

Microorganism:

Yes

IUPAC name

2-methylpropan-1-ol

SMILES

CC(C)CO

Inchi

InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

Formula

(CH₃)₂CHCH₂OH

PubChem ID

6560

Molweight

74.123

LogP

0.73

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for isobutyl alcohol is 9.78X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that isobutyl alcohol 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 3.3 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 27 days(SRC). Isobutyl alcohol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Isobutyl alcohol is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 10.4 mm Hg at 25 deg C(3).
Literature: (1) Snider JR, Dawson; J Geophys Res 90: 3797-3805 (1985) (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 Washington, DC: Taylor and Francis (1989)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of isobutyl alcohol can be estimated to be 2.9(SRC). According to a classification scheme(2), this estimated Koc value suggests that isobutyl alcohol is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of June 10, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
10.4 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

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	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Fungi	Tuber Simonea	None	None	March et al., 2006
Fungi	Tuber Aestivum	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Brumale	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Melanosporum	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Mesentericum	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Miesentericum	None	None	March et al., 2006
Fungi	Tuber Rufum	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Simonea	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Muscodor Albus CZ-620	n/a		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	Penicillium Glabrum		compost	Fischer et al. 2054
Bacteria	Enterobacter Cloacae SM 639	na	ubiquitary,intestinal	Schoeller et al., 1997
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2014
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
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 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 ETH 1666	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 Thermoviolaceus CBS 111.62	n/a		Schoeller et al., 2002
Bacteria	Thermoactinomyces Vulgaris DSM 43016	na	soil	Wilkins, 1996
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Fungi	Aspergillus Candidus		compost	Fischer et al. 2054
Fungi	Aspergillus Versicolor Tiraboschi	na	damp indoor environments, food products	Sunesson et al., 1995
Fungi	Candida Shehatae		cacti, fruits, insects, natural habitats	Nout and Bartelt 1998
Fungi	Geotrichium Candidum			SchnÃ¼rer et al. 1999
Fungi	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al 1991
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2054
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Fungi	Penicillium Aurantiogriseum	n/a		Boerjesson et al., 1990
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Roqueforti			SchnÃ¼rer et al. 1999
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Fungi	Rhizoctonia Solani AG2-2 IIIB		collection of the Sugar Beet Research Institute, Bergen op Zoom, The Netherlands	Cordovez et al. 2017
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Tuber Aestivum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Borchii	n/a	Prof. MattiaProf. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region Bentivenga (UniversitÃƒÂ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Brumale	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
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		Splivallo et al., 2007
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	Geotrichum Candidum		compost mixed with milky fermented product	Zirbes et al. 2012
Fungi	Ampelomyces Sp. F-a-3	na	na	Naznin et al., 2014
Fungi	Phoma Sp. GS8-3	na	na	Naznin et al., 2014
Bacteria	Actinomycetes Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Leuconostoc Lactis CIRM1451	na	cow cheese	PogaÄiÄ‡ et al., 2016
Fungi	Aspergillus Fumigatus		compost	Fischer et al. 2054
Fungi	Emericella Nidulans		compost	Fischer et al. 2054
Fungi	Penicillium Brevicompactum		compost	Fischer et al. 2054
Fungi	Penicillium Clavigerum		compost	Fischer et al. 2054
Fungi	Penicillium Crustosum		compost	Fischer et al. 2054
Fungi	Penicillium Cyclopium		compost	Fischer et al. 2054
Bacteria	Clostridium Sp.	n/a		Stotzky and Schenk, 1976
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
Fungi	Alternaria Alternata(Fr.)Keissler (DSMZ 62006) Coculture With Fusarium Oxysporum F. Aechmeae(Fr.)Schltdl. (DSMZ 62297)		DSMZ	Weikl et al. 2016
Fungi	Boletus Variegatus	Inhibited growth and sporulation of Aspergillus niger.		Stotzky and Schenk, 1976
Fungi	Chalaropsis Thielaviodes			Collins 1960
Fungi	Fomes Sp.	Inhibited growth and sporulation of Aspergillus niger.		Stotzky and Schenk, 1976
Fungi	Saccharomyces Cerevisiae	Inhibited growth and sporulation of Aspergillus niger.		Stotzky and Schenk, 1976
Fungi	Verticillium Longisporum		collection TU Graz	Rybakova et al. 2017

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	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Fungi	Tuber Simonea	None	Pressure balanced head-space sampling and GC/TOF-MS	No
Fungi	Tuber Aestivum	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Brumale	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Melanosporum	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Mesentericum	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Miesentericum	None	Pressure balanced head-space sampling and GC/TOF-MS	No
Fungi	Tuber Rufum	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Simonea	n/a	Pressure balanced head-space sampling and GC/TOF-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 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	Penicillium Glabrum	yest extract sucrose	Tenax/GC-MS	no
Bacteria	Enterobacter Cloacae SM 639	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Streptomyces Albidoflavus AMI 246	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 Hirsutus ETH 1666	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 Thermoviolaceus CBS 111.62	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
Fungi	Aspergillus Candidus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aspergillus Versicolor Tiraboschi	DG18	GC/MS
Fungi	Candida Shehatae	yeast malt agar	SPME, GC-MS	yes
Fungi	Geotrichium Candidum	malt extract agar with 0.5-1.0% acetic acid,Aspergillus flavus and parasiticus agar (AFPA),dichloran rose bengal yeast extract sucrose agar (DRYES)	TenaxGC,Chromosorb,HS-SPME, GC-MS	no
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	Penicillium Aurantiogriseum	n/a	n/a
Fungi	Penicillium Commune Pitt	DG18	GC/MS
Fungi	Penicillium Roqueforti	malt extract agar with 0.5-1.0% acetic acid	TenaxGC,Chromosorb,HS-SPME, GC-MS	no
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Rhizoctonia Solani AG2-2 IIIB	Potato Dextrose Agar1	Tenax TA / TDGC-MS	yes
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Fungi	Trichodema Pseudokoningii	Malt extract/Low medium	GC/MS
Fungi	Trichodema Viride	Low medium	GC/MS
Fungi	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Borchii	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Brumale	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
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	n/a
Fungi	Xylaria Sp.	PDA medium	SPME-GC/MS	Yes
Fungi	Geotrichum Candidum	medium 863	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
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Leuconostoc Lactis CIRM1451	curd-based broth medium	GC/MS	Yes
Fungi	Aspergillus Fumigatus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Emericella Nidulans	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Brevicompactum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Clavigerum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Cyclopium	yest extract sucrose	Tenax/GC-MS	no
Bacteria	Clostridium 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	Pediococcus Damnosus DSM 20331	n/a	n/a
Fungi	Alternaria Alternata(Fr.)Keissler (DSMZ 62006) Coculture With Fusarium Oxysporum F. Aechmeae(Fr.)Schltdl. (DSMZ 62297)	malt extract agar	SBSE-GC-MS	no
Fungi	Boletus Variegatus	n/a	n/a
Fungi	Chalaropsis Thielaviodes			no
Fungi	Fomes Sp.	n/a	n/a
Fungi	Saccharomyces Cerevisiae	n/a	n/a
Fungi	Verticillium Longisporum	potato dextrose agar (PDA), Czapek Dox liquid culture	GC-MS / SPME	no

Dodecane

Mass-Spectra

Compound Details

Synonymous names

Duodecane

DODECANE

SNRUBQQJIBEYMU-UHFFFAOYSA-N

Dihexyl

lauryl

dodecan

Bihexyl

Dodekan

Dodecane, analytical standard

N-Dodecan

n-Dodecane

Normal Paraffin M

D12

AC1L1QG7

Adakane 12

Undecane, methyl-

Norpar 13

U215

KSC175C3D

NSC8714

CHEMBL30959

Dodecane, 99%

CCRIS 661

S0284

CTK0H5131

D0968

n-Dodecan [German]

HSDB 5133

Dodecane, certified reference material, TraceCERT(R)

Dodecane, anhydrous, >=99%

11A386X1QH

C08374

WLN: 12H

LP003955

LP086061

NSC 8714

NSC-8714

STL280320

Jsp000956

DTXSID0026913

UNII-11A386X1QH

ZINC1531085

C12-14-alkanes

DSSTox_CID_6913

C12-n-alkane;

CHEBI:28817

DSSTox_GSID_26913

ANW-16463

AN-22698

LS-63438

DA-16704

SC-78851

EBD2203394

TRA0025406

DSSTox_RID_78250

UNII-FW7807707B component SNRUBQQJIBEYMU-UHFFFAOYSA-N

MFCD00008969

LMFA11000004

ACN-034829

RTR-002427

TR-002427

CH3(CH2)10CH3

AKOS015904160

Alkanes, C10-14

J-002767

FT-0625568

Dodecane, ReagentPlus(R), >=99%

BRN 1697175

I14-17881

Tox21_303615

112-40-3

I14-107531

Dodecane, technical, >=90% (GC)

NCGC00257481-01

MCULE-3947157412

NCGC00166012-01

CH3-[CH2]10-CH3

EINECS 203-967-9

EINECS 297-629-8

EINECS 300-199-7

CAS-112-40-3

Ba 51-090453

n-Dodecane, 99% 100ml

93924-07-3

93685-81-5

EC 300-199-7

MolPort-001-783-725

Density Standard 749 kg/m3, H&D Fitzgerald Ltd. Quality

Hydrocarbons, C4, 1,3-butadiene-free, polymd., triisobutylene fraction, hydrogenated

1310FACD-F2BF-4FD7-BC20-B21DF06EDE79

4-01-00-00498 (Beilstein Handbook Reference)

InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H

Microorganism:

Yes

IUPAC name

dodecane

SMILES

CCCCCCCCCCCC

Inchi

InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3

Formula

C₁₂H₂₆

PubChem ID

8182

Molweight

170.34

LogP

5.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alkanes

mVOC Specific Details

Volatilization

The Henry's Law constant for dodecane is estimated as 8.2 atm-cu m/mole(SRC) derived from its vapor pressure, 0.135 mm Hg(1), and water solubility, 3.7X10-3 mg/L(2). This Henry's Law constant indicates that dodecane is expected to volatilize rapidly from water surfaces(3). 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)(3) is estimated as 4 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)(3) is estimated as 5 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 32 days if adsorption is considered(4). Dodecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Dodecane is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Kertes AS; Hydrocarbons with Water and Seawater Part II. Hydrocarbons C8 to C31. Solubility Data Series Vol 38. Shaw PC, ed., London, UK: Pergamon Press, 553 pp (1989) (2) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub Corp 5 Vol (1994) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of dodecane can be estimated to be 4800(SRC). According to a classification scheme(2), this estimated Koc value suggests that dodecane is expected to have slight mobility in soil. In a study conducted to mimic a spill of 1.27 L/sq m, dodecane (present in JP-4 jet fuel) was transported to a depth of 10 cm; at the end of the study (134 days), it was no longer detected(3). In another study, it was determined that dodecane is slowly intercalated into well dried montmorillonite clay(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 25, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Ross WD et al; Environmental Fate and Biological Consequences of Chemicals Related to Air Force Activities. NTIS AD-A121 288/5. Dayton, OH: Monsanto Res Corp. pp. 173 (1982) (4) Eltantawy IM, Arnold PW; Nature (London) Phys Sci 237: 123-25 (1972)

Vapor Pressure

Pressure	Reference
0.135 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 78646

MS-MS Spectrum 139045

MS-MS Spectrum 78647

MS-MS Spectrum 139044

MS-MS Spectrum 78645

MS-MS Spectrum 139046

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Stenotrophomonas Maltophilia		clinic	Preti., 2009
Bacteria	Alcaligenes Faecalis	n/a		Zou et al., 2007
Bacteria	Arthrobacter Nitroguajacolius	n/a		Zou et al., 2007
Bacteria	Azospirillum Brasilense Cd	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Bacteria	Bacillus Amyloliquefaciens FZB42		Agriculture University of Nanjing, China	Tahir et al. 2021
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Artrophaeus LSSC22		Agriculture University of Nanjing, China	Tahir et al. 2034
Bacteria	Bacillus Pumilus ES4	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Bacillus Simplex	n/a		Gu et al., 2007
Bacteria	Bacillus Spp.	n/a		Zou et al., 2007
Bacteria	Bacillus Subtilis	n/a		Gu et al., 2007
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Bacillus Weihenstephanensis	n/a		Gu et al., 2007
Bacteria	Escherichia Coli DH5a	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Lysobacter Gummosus	n/a		Zou et al., 2007
Bacteria	Microbacterium Oxydans	n/a		Gu et al., 2007
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Bacteria	Pseudomonas Aurantiaca	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Chlororaphis	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Corrugate	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Fluorescens	n/a		Fernando et al., 2005
Bacteria	Pseudomonas Simiae AU	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al., 2016
Bacteria	Serratia Marcescens	n/a		Gu et al., 2007
Bacteria	Sporosarcina Ginsengisoli	n/a		Zou et al., 2007
Bacteria	Stenotrophomonas Maltophilia	n/a		Zou et al., 2007
Bacteria	Streptomyces Lateritius	n/a		Gu et al., 2007
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 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	Fusarium Graminearum NIV_9	n/a		Busko et al., 2014
Fungi	Penicillium Crustosum		compost	Fischer et al. 2058

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Stenotrophomonas Maltophilia	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Alcaligenes Faecalis	n/a	n/a
Bacteria	Arthrobacter Nitroguajacolius	n/a	n/a
Bacteria	Azospirillum Brasilense Cd	TSA	SPME-GC	no
Bacteria	Bacillus Amyloliquefaciens FZB42	LB	SPME-GC-MS	no
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Artrophaeus LSSC22	LB	SPME-GC-MS	no
Bacteria	Bacillus Pumilus ES4	TSA	SPME-GC	no
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	Escherichia Coli DH5a	TSA	SPME-GC	no
Bacteria	Lysobacter Gummosus	n/a	n/a
Bacteria	Microbacterium Oxydans	n/a	n/a
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Pseudomonas Aurantiaca	n/a	n/a
Bacteria	Pseudomonas Chlororaphis	n/a	n/a
Bacteria	Pseudomonas Corrugate	n/a	n/a
Bacteria	Pseudomonas Fluorescens	n/a	n/a
Bacteria	Pseudomonas Simiae AU	Nutrient broth; King's B agar	GC/MS	No
Bacteria	Serratia Marcescens	n/a	n/a
Bacteria	Sporosarcina Ginsengisoli	n/a	n/a
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Streptomyces Lateritius	n/a	n/a
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 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	Fusarium Graminearum NIV_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no

5-ethyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names

gamma-Ethylbutyrolactone

gamma-Hexanolactone

gamma-Hexalactone

Tonkalide

Toukalide

JBFHTYHTHYHCDJ-UHFFFAOYSA-N

gamma-Caprolactone

Gamma Hexalactone

gamma-Ethyl-gamma-butyrolactone

4-Hydroxyhexanoate

4-Ethylbutanolide

gamma-Hexalactone, analytical standard

6-Caprolactone

gamma-Ethyl-n-butyrolactone

AC1Q2UAO

4-Hexanolide

.gamma.-Ethylbutyrolactone

4-Hydroxyhexanoic acid lactone

4-hydroxy-Hexanoate

.gamma.-Hexanolactone

AC1L20AJ

.gamma.-Caprolactone

.gamma.-Hexalactone

Hexan-4-olide

4-hydroxy-Hexanoic acid lactone

5-Ethyltetrahydro-2-furanone

5-ethyltetrahydrofuran-2-one

hexa-4-olide

R375

Hexanolide-1,4

OR6050

SCHEMBL36360

4-hydroxy-Hexanoic acid gamma-lactone

4-ethylbutanolide (gamma-hexalactone)

gamma-Caprolactone, 98%

HMDB03843

.gamma.-Ethyl-n-butyrolactone

CHEMBL192458

5-ethyloxolan-2-one

NSC24255

4-Ethyl-4-hydroxybutanoic acid lactone

4-Ethyl-4-butanolide

2 -FURANONE,5-ETHYLDIHYDRO

HE009156

HE380588

NSC134769

LS-2794

DTXSID8041298

AK129859

Hexanoic acid, .gamma.-lactone

CHEBI:85235

DSSTox_GSID_41298

TL8004876

NSC 24255

KB-52227

NSC-24255

AN-22087

.gamma.-Ethyl-.gamma.-butyrolactone

MFCD00005401

5-Ethyl-dihydro-furan-2-one

BDBM50167994

DSSTox_CID_21298

LMFA07040010

DSSTox_RID_79681

TR-014527

NSC-134769

NSC 134769

AI3-36655

DB-055288

5-ETHYLDIHYDRO-2(3H)-FURANONE

5-Ethyldihydrofuran-2(3H)-one

AKOS015908187

Hexanoic acid, 4-hydroxy-, lactone

FEMA No. 2556

BRN 0107260

I14-24444

Hexanoic acid, 4-hydroxy-, gamma-lactone

Tox21_300875

5-Ethyldihydro-2(3H)-furanone #

gamma-Hexalactone, natural, 97%, FG

Dihydro-5-ethyl-2(3H)-furanone

695-06-7

gamma-Hexalactone, >=98%, FCC, FG

NCGC00254779-01

NCGC00248198-01

gamma-Caprolactone, Vetec(TM) reagent grade, 98%

CAS-695-06-7

EINECS 211-778-8

57129-70-1

2(3H)-Furanone, 5-ethyldihydro-

MolPort-001-769-670

Hexanoic acid, 4-hydroxy-, .gamma.-lactone

5-17-09-00040 (Beilstein Handbook Reference)

Microorganism:

Yes

IUPAC name

5-ethyloxolan-2-one

SMILES

CCC1CCC(=O)O1

Inchi

InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3

Formula

C₆H₁₀O₂

PubChem ID

12756

Molweight

114.144

LogP

1.09

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Lactone lactones esters heterocyclic compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 5994 - EI-B (HITACHI M-60) Positive

MS-MS Spectrum 180294

MS-MS Spectrum 2348 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5993 - EI-B (Unknown) Positive

MS-MS Spectrum 5995 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 177983

MS-MS Spectrum 2347 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2346 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 177982

MS-MS Spectrum 180295

MS-MS Spectrum 180296

MS-MS Spectrum 177981

1D-NMR-Links

1D NMR Spectrum 4649

1D NMR Spectrum 4522

1D NMR Spectrum 1984 - Bruker 600 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Fungi	Penicillium Crustosum	n/a	Fischer et al., 1999
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a	Dickschat et al., 2005_4
Bacteria	Loktanella Sp. Bio-204	n/a	Dickschat et al., 2005_4
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	Penicillium Glabrum NRRL 766	n/a	Beck et al., 2012
Fungi	Rhizopus Stolonifer NRRL 54667	n/a	Beck et al., 2012
Fungi	Trichoderman Sp.		Wickel et al. 2013
Bacteria	Dinoroseobacter Sp.	n/a	Schulz and Dickschat, 2007
Bacteria	Loktanella Sp.	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	Stigmatella Sp.	n/a	Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Penicillium Crustosum	yeast extract sucrose agar	n/a
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a	n/a
Bacteria	Loktanella Sp. Bio-204	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	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
Fungi	Trichoderman Sp.			no
Bacteria	Dinoroseobacter Sp.	n/a	n/a
Bacteria	Loktanella Sp.	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	Stigmatella Sp.	n/a	n/a

1-methyl-4-prop-1-en-2-ylcyclohexene

Mass-Spectra

Compound Details

Synonymous names

Monocyclic terpene hydrocarbons

Polydipentene

Polylimonene

Polymerized dipentene

Absolute petitgrain

Cajeputene

Terpodiene

Achilles dipentene

Cajeputen

Dipenten

Dipentene

Dipentene polymer

Inactive limonene

Kautschin

LIMONENE

Methyl-4-isopropenylcyclohexene

XMGQYMWWDOXHJM-UHFFFAOYSA-N

Cinene

Dipanol

Eulimen

Limonen

Limonene polymer

Petitgrain citronnier oil

Unitene

Absolue orange flower decoloree

Absolute orange flowers

alpha-Limonene

beta-Limonene

Ciene

Cinen

Cyclil decene

Flavor orange

Lemon extract

Lemon tincture

Nesol

Orange flavor

Orange flower absolute

Orange oil concentrate

Petitgrain bigarade sur fleurs d'oranger

Absolue orange flower

Acintene DP

Acintene DP dipentene

Citrus limon extract

DL-Limonene

Goldflush II

Lemon oil concentrate

Lemon petitgrain oil

a-limonene

Cedro oil

Citrus sinensis oil

LEMON OIL

Lemon petigrain oil

Neroli oil

Orange flower water absolute

Orange oil

AC1Q2ODZ

Citrus limon oil

Dipentene, crude

Extract of lemon

Oil sweet orange

Orange flower oil

Sweet orange oil

1-Methyl-4-isopropenylcyclohexene

4-Isopropenyl-1-methylcyclohexene

Absolue orange flower from water

Citrus sinensis peel oil

Orange leaf oil

Terpenes and Terpenoids, limonene fraction

d,l-Limonene

Oil of lemon

OIL OF ORANGE

Oils, orange

Orange oil, distilled

AC1L2K5B

AC1Q1J4Q

AC1Q1J4R

Dipentene, mixture of isomers

Lemon oil, distilled

Neroli oil, pommade

Oil of sweet orange

Oils, citrus limonia

Oils, lemon

Sweet orange oil, terpeneless

DL-4-Isopropenyl-1-methylcyclohexene

ESSENCE DE PIN PF

Lemon oil, Guinea

Lemon oil, Italian

NSC844

Orange oil, sweet

Orange sweet oil, expressed

.alpha.-Limonene

4-isopropenyl-1-methyl-cyclohexene

Dipentene 200

Dipentene, tech.

Methyl-4-isopropenyl-1-cyclohexene

Neat oil of sweet orange

C10H16

CHEMBL15799

DIPENTENE 38 PF

Limonene, dl-

Orange peel oil, sweet

Racemic: DL-limonene; dipentene

UN2052

(?)-Limonene

c0626

CCRIS 683

Citrus medica var. limonum oil

CTK5C8417

d-Limonene (Limonene)

L0046

Limonene, L-

Zitronen oel [German]

delta-1,8-Terpodiene

Methyl-4-(1-methylethenyl)cyclohexene

NSC 844

NSC-844

NSC21446

Oils, orange, sweet

Orange oil, distilled, sweet

Orange oil, sweet, expressed

PC 560

RP20299

Zonarez 7085

Zonarez 7115

1-Methyl-p-isopropenyl-1-cyclohexene

1,8-p-Menthadiene

C06078

d-Limonene (JAN)

D00194

HMS3264E05

HSDB 1809

HSDB 1931

HSDB 1934

HSDB 1944

AK176153

BT000140

DTXSID2029612

LS-2278

LS-2880

Mentha-1,8-diene

NSC757069

OR012480

OR111377

OR111378

OR217376

OR339605

OR369142

STK801934

UN 2052

( inverted exclamation markA)-limonene(dipentene)

1-Methyl-4-isopropenyl-1-cyclohexene

1-methyl-4-isopropenylcyclohex-1-ene

4-Isopropenyl-1-methyl-1-cyclohexene

CHEBI:15384

DSSTox_CID_9612

AN-19448

AN-21149

AN-21151

AN-21831

AN-23147

Caswell No. 425A

d(R)-4-Isopropenyl-1-methylcyclohexene

DSSTox_GSID_29612

limonene, (S)-isomer

LS-89490

LS-89491

LS-98217

NSC 21446

NSC-21446

SC-80005

Caswell No. 526

Cyclohexene, 4-Isopropenyl-1-methyl-

DSSTox_RID_78787

MFCD00062992

p-Mentha-1,8-diene

1-Methyl-4-(1-methylethenyl)cyclohexene

AI3-00739

AI3-25390

CCG-214016

LS-180589

LS-181342

NSC-757069

ST51046654

(+-)-Dipentene

(+-)-Linonene

AKOS009031280

DIPENTENE (+-)

EPA Pesticide Chemical Code 040501

EPA Pesticide Chemical Code 040517

EPA Pesticide Chemical Code 079701

J-007186

J-520048

.delta.-1,8-Terpodiene

4-mentha-1,8-diene

Di-p-mentha-1,8-diene

DL-p-mentha-1,8-diene

FEMA No. 2822

FEMA No. 2853

FT-0600409

FT-0605227

(+-)-alpha-Limonene

I14-18195

I14-53978

Mentha-1,8-diene, DL

p-Mentha-1, dl-

p-Mentha-1,8-diene, polymers

4-(1-methylethenyl)-1-methyl-cyclohexene

EN300-21627

NCI60_041856

Tox21_112068

Tox21_201818

Tox21_303409

(+/-)-Limonene

1-methyl-4-(1-methylethenyl)-cyclohexen

1,8(9)-p-Menthadiene

138-86-3

555-08-8

Limonene, (+)-

limonene, (+-)-isomer

7705-14-8

8022-90-0

8050-32-6

9003-73-0

Dipentene, p.a., 95%

MCULE-2462317444

MENTHA-1,8-DIENE (DL)

NCGC00163742-01

NCGC00163742-02

NCGC00163742-03

NCGC00163742-04

NCGC00257291-01

NCGC00259367-01

AB01563249_01

CAS-138-86-3

Cyclohexene, 1-methyl-4-(1-methylethynyl)

Cyclohexene,1-methyl-4-(1-methylethenyl)-

Dipentene [UN2052] [Flammable liquid]

EINECS 205-341-0

EINECS 227-815-6

EINECS 231-732-0

(.+-.)-Dipentene

(.+-.)-Limonene

1-methyl-4-prop-1-en-2-ylcyclohexene

26123-39-7

65996-98-7

68246-90-2

p-Mentha-1,8(9)-diene

Pharmakon1600-00307080

p-Mentha-1,8-diene, dl-

SR-01000872759

1-methyl-4-(1-methylvinyl)cyclohex-1-ene

WLN: L6UTJ A1 DY1 & U1

(+-)-(RS)-limonene

Cyclohexene, 1-methyl-4-(1-methylethenyl)-

Dipentene [UN2052] [Flammable liquid]

MolPort-001-782-985

(.+/-.)-Dipentene

(.+/-.)-Limonene

1-METHYL-4-PROP-1-EN-2-YL-CYCLOHEXENE

Limonene, (+/-)-

Orange oil, terpeneless (Citrus sinensis (L.) Osbeck)

(1)-1-Methyl-4-(1-methylvinyl)cyclohexene

Cyclohexene, 1-methyl-4-(1-methylethenyl)-, homopolymer

Cyclohexene, (.+-.)-

SR-01000872759-1

1-methyl-4-(prop-1-en-2-yl)cyclohexene

ORANGE, OIL, DISTILLED (CITRUS SINENSIS (L.) OSBECK)

( inverted exclamation markA)-1,8-p-menthadiene,( inverted exclamation markA)-limonene

Dipentene, technical, for use as solvent (for the paint industry), mixture of various terpenes

1-Methyl-4-(1-methylethenyl)cyclohexene, (S)-

ORANGE PEEL, SWEET, OIL (CITRUS SINENSIS (L.) OSBECK)

(.+/-.)-.alpha.-Limonene

(+/-)-p-Mentha-1,8-diene

Petitgrain lemon oil (Citrus limon (L.) Burm. f.)

(s)-(-)-4-isopropenyl-1-methyl-1-cyclohexene

1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene

p-Mentha-1,8-diene, (+-)-

p-Mentha-1, (.+-.)-

lemon, oil (citrus limon (l.) burm. f.)

Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (R)-

Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)-

4B4F06FC-8293-455D-8FD5-C970CDB001EE

Cyclohexene,3-methyl-6-(1-methylethenyl)-, (3R,6R)-rel-

Dipentene, mixt. of limonene, 56-64%, and terpinolene, 20-25%

p-Mentha-1,8-diene, (.+/-.)-

Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (+/-)-

Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (.+/-.)-

Microorganism:

Yes

IUPAC name

1-methyl-4-prop-1-en-2-ylcyclohexene

SMILES

CC1=CCC(CC1)C(=C)C

Inchi

InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3

Formula

C₁₀H₁₆

PubChem ID

22311

Molweight

136.238

LogP

3.22

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes Alkenes

mVOC Specific Details

Volatilization

Turpentine typically contains alpha-pinene (59%), beta-pinene (24%) and other isomeric terpenes(1). The Henry's Law constant for alpha- and beta-pinene have been measured as 0.134 and 0.0679 atm-cu m/mole respectively at 25 deg C(2). These Henry's Law constants indicate that alpha- and beta-pinene are expected to volatilize rapidly from water surfaces(3). Based on these Henry's Law constants, 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 3.4 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 4.6 days(SRC). alpha- and beta-Pinene's Henry's Law constants indicate that volatilization from moist soil surfaces may occur(SRC). alpha- and beta-Pinene are expected to volatilize from dry soil surfaces(SRC) based upon respective vapor pressures of 4.75 and 2.93 mm Hg at 25 deg C(1).
Literature: (1) USEPA; Screening-Level Hazard Characterization, Bicyclic Terpene Hydrocarbons Category, September 2010; Available from, as of Dec 26, 2014: http://www.epa.gov/chemrtk/hpvis/hazchar/Category_Bicyclic%20Terpene%20Hydrocarbons_%20September_2010.pdf (2) Copolovici LO, Niinemets U; Chemosphere 61: 1390-400 (2005) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Literature: #The Henry's Law constant for limonene is estimated as 0.032 atm-cu m/mole(SRC) derived from its vapor pressure, 1.55 mm Hg(1), and water solubility, 7.57 mg/L(2). This Henry's Law constant indicates that limonene is expected to volatilize rapidly from water surfaces(3). 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)(3) is estimated as 3 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)(3) is estimated as 5 days(SRC). Limonene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of limonene from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Boublik T et al; The vapor pressures of pure substances. Vol. 17. Amsterdam, Netherlands: Elsevier Sci Publ (1984) (2) Miller DJ, Hawthorne SB; J Chem Eng Data 44: 315-8 (2000) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Literature: #The Henry's Law constant for d-limonene is reported as 0.0281 atm-cu m/mole(1). This Henry's Law constant indicates that d-limonene 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 4.6 days(SRC). d-Limonene's reported Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of d-limonene from dry soil surfaces may exist based upon a vapor pressure of 1.98 mm Hg(3).
Literature: (1) Copolovici LO, Niinemets U Chemosphere 61: 1390-400 (2005) (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 Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)

Solubility

In water, 0.65 to 2.1 mg/L at 25 deg C /primary pinene constituents of turpentine oil/
Literature: USEPA; Screening-Level Hazard Characterization, Bicyclic Terpene Hydrocarbons Category, September 2010. Available from, as of Dec 26, 2014: http://www.epa.gov/chemrtk/hpvis/hazchar/Category_Bicyclic%20Terpene%20Hydrocarbons_%20September_2010.pdf
Literature: #Insol in water
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1822
Literature: #Soluble in 5 volumes alcohol; miscible with benzene, chloroform, ether, carbon disulfide, petroleum ether and oils.
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1822
Literature: #SLIGHTLY SOL IN WATER; SOL IN 3 VOL ALCOHOL; MISCIBLE WITH CARBON DISULFIDE, GLACIAL ACETIC ACID
Literature: The Merck Index. 9th ed. Rahway, New Jersey: Merck & Co., Inc., 1976., p. 883
Literature: #In water, 7.57 mg/L at 25 deg C
Literature: Miller DJ, Hawthorne SB; J Chem Eng Data 44: 315-8 (2000)
Literature: #Miscible with alcohol
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1021
Literature: #Miscible with alcohol, ether.
Literature: Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V4: 2827
Literature: #Slightly soluble in water
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1262
Literature: #Soluble in 2 vol 90% alcohol, 1 volume glacial acetic acid; miscible with absolute alcohol, carbon disulfide
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1262
Literature: #In water, 13.8 mg/L at 25 deg C
Literature: Massaldi HA, King CJ; J Chem Eng Data 18: 393-7 (1973)
Literature: #Miscible with ethanol and ether; soluble in carbon tetrachloride
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-338
Literature: #Miscible with fixed oils; slightly soluble in glycerin; insoluble in propylene glycol
Literature: Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V4: 2741

Soil Adsorption

Turpentine typically contains alpha-pinene (59%), beta-pinene (24%) and other isomeric terpenes(1). Using a structure estimation method based on molecular connectivity indices(2), the Koc of alpha- and beta-pinene can be estimated to be 1000(SRC). According to a classification scheme(3), this estimated Koc value suggests that alpha- and beta-pinene are expected to have low mobility in soil.
Literature: (1) USEPA; Screening-Level Hazard Characterization, Bicyclic Terpene Hydrocarbons Category, September 2010. Available from, as of Dec 26, 2014: http://www.epa.gov/chemrtk/hpvis/hazchar/Category_Bicyclic%20Terpene%20Hydrocarbons_%20September_2010.pdf (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Dec 27, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Literature: #Using a structure estimation method based on molecular connectivity indices(1), the Koc for limonene can be estimated to be 1,100(SRC). According to a classification scheme(2), this estimated Koc value suggests that limonene is expected to have low mobility in soil(SRC).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Apr 24, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #Using a structure estimation method based on molecular connectivity indices(1), the Koc of d-limonene can be estimated to be 1120(SRC). According to a classification scheme(2), this estimated Koc value suggests that d-limonene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Apr 24, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.25 to 0.67 kPa at 20 deg C (1.9 to 5 mm Hg)	CDC; International Chemical Safety Cards (ICSC) 2012. Turpentine, ICSC 1063. Atlanta, GA: Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health (NIOSH). Ed Info Div. Available from, as of Dec 26, 2014: http://www.cdc.gov/niosh/ipcs/icstart.html
1.55 mm Hg at 25 deg C /extrapolated/	Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
1.98 mm Hg at 25 deg C	Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston,TX: Gulf Pub Co (1994)

MS-Links

MS-MS Spectrum 76190

MS-MS Spectrum 135964

MS-MS Spectrum 76188

MS-MS Spectrum 135965

MS-MS Spectrum 135963

MS-MS Spectrum 76189

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Trichoderma Atroviride	n/a		Crutcher et al., 2013
Fungi	Trichoderma Reesei	n/a		Crutcher et al., 2013
Fungi	Trichoderma Virens	n/a		Crutcher et al., 2013
Bacteria	Burkholderia Tropica MTo431	n/a		Tenorio-Salgado et al., 2013
Fungi	Cladosporium Cladosporiodes			Hedlund et al 1995
Fungi	Cladosporium Herbarum			Hedlund et al 1995
Fungi	Penicillium Spinulosum			Hedlund et al 1995
Fungi	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al 1991
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
Fungi	Lentinula Edodes	na	na	Ã‡aÄŸlarÄ±rmak et al., 2007
Bacteria	AMI 386	na	breathing zone of a waste collection worker	Wilkins, 1996
Bacteria	Calothrix Parietina PCC 6303	n/a		Hoeckelmann et al., 2004
Bacteria	Calothrix Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Calothrix Spp.	n/a		Hoeckelmann and Juettner, 2004
Bacteria	Carnobacterium Divergens 9P	n/a		Ercolini et al., 2009
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	Phormidium Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Plectonema Notatum	n/a		Hoeckelmann et al., 2004
Bacteria	Plectonema Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Pseudomonas Fragi 25P	n/a		Ercolini et al., 2009
Bacteria	Rivularia Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al., 2011
Bacteria	Streptomyces Citreus	n/a		Schulz and Dickschat, 2007
Bacteria	Tolypothrix Distorta	n/a		Hoeckelmann et al., 2004
Fungi	Amanita Ovoidea		France	Breheret et al. 1997
Fungi	Cantharellus Cibarius		France	Breheret et al. 1997
Fungi	Clitocybe Odora		France	Breheret et al. 1997
Fungi	Cortinarius Cinnamomeus		France	Breheret et al. 1997
Fungi	Cystoderma Amianthinum		France	Breheret et al. 1997
Fungi	Cystoderma Carcharias		France	Breheret et al. 1997
Fungi	Emericella Nidulans		compost	Fischer et al. 2039
Fungi	Fomitopsis Pinicola	na	Germany	RÃ¶secke et al., 2000
Fungi	Mycena Pura		France	Breheret et al. 1997
Fungi	Mycena Rosea		France	Breheret et al. 1997
Fungi	Penicillium Brevicompactum		compost	Fischer et al. 2039
Fungi	Penicillium Clavigerum		compost	Fischer et al. 2039
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Crustosum		compost	Fischer et al. 2039
Fungi	Penicillium Glabrum		compost	Fischer et al. 2039
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Fungi	Spongiporus Leucomallellus	na	saprophytic mostly on wet, old pines	Ziegenbein et al., 2006
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichoderma Viride			Hung et al., 2013
Fungi	Tricholoma Caligatum		France	Breheret et al. 1997
Fungi	Tricholoma Sulfureum		France	Breheret et al. 1997
Fungi	Tuber Brumale		Fortywoodland of the Basilicata region	Mauriello et al., 2004
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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Trichoderma Atroviride	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Reesei	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS
Bacteria	Burkholderia Tropica MTo431	Potato dextrose agar	Headspace trapping/ GC-MS
Fungi	Cladosporium Cladosporiodes		GC-MS	no
Fungi	Cladosporium Herbarum		GC-MS	no
Fungi	Penicillium Spinulosum		GC-MS	no
Fungi	Mortierella Isabellina	malt extact agar	diethyl extraction, GC-MS	no
Bacteria	Pseudomonas Brassicacearum USB2104	King's B Agar	SPME-GC/MS	No
Fungi	Lentinula Edodes	na	GC/MS	No
Bacteria	AMI 386	Nutrient agar CM3 + 50mg/l actidione	GC/MS
Bacteria	Calothrix Parietina PCC 6303	n/a	n/a
Bacteria	Calothrix Sp.	n/a	n/a
Bacteria	Calothrix Spp.	n/a	n/a
Bacteria	Carnobacterium Divergens 9P	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	Phormidium Sp.	n/a	n/a
Bacteria	Plectonema Notatum	n/a	n/a
Bacteria	Plectonema Sp.	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Rivularia Sp.	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Staphylococcus Sciuri	876 liquid medium	SPME-GC/MS
Bacteria	Streptomyces Citreus	n/a	n/a
Bacteria	Tolypothrix Distorta	n/a	n/a
Fungi	Amanita Ovoidea	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Cantharellus Cibarius	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Clitocybe Odora	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Cortinarius Cinnamomeus	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Cystoderma Amianthinum	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Cystoderma Carcharias	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Emericella Nidulans	yest extract sucrose	Tenax/GC-MS	no
Fungi	Fomitopsis Pinicola	na	GC/MS	No
Fungi	Mycena Pura	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Mycena Rosea	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Penicillium Brevicompactum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Clavigerum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Commune Pitt	DG18	GC/MS
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Glabrum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Fungi	Spongiporus Leucomallellus	na	GC/MS	No
Fungi	Trichodema Pseudokoningii	Low medium	GC/MS
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	Yes
Fungi	Tricholoma Caligatum	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Tricholoma Sulfureum	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Tuber Brumale		microextractionâ€“gas chromatographyâ€“mass spectrometry analysis (SPMEâ€“GCâ€“MS)	No
Fungi	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

4,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptane

Compound Details

Synonymous names

ZASFWGOMAIPHLN-UHFFFAOYSA-N

2-Methylenebornane

AC1Q2AIX

AC1L3WK4

CTK4F9848

OR116927

OR116926

STOCK1N-33409

AKOS025312231

Z2301235537

MCULE-5033257262

27538-47-2

MolPort-000-734-916

1,7,7-trimethyl-2-methylidenebicyclo[2.2.1]heptane

4,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptane

2-Methylene-1,7,7-trimethylbicyclo[2.2.1]heptane

1,7,7-Trimethyl-2-methylenebicyclo[2.2.1]heptane

Bicyclo[2.2.1]heptane,1,7,7-trimethyl-2-methylene-

Microorganism:

Yes

IUPAC name

4,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptane

SMILES

CC1(C2CCC1(C(=C)C2)C)C

Inchi

InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3

Formula

C₁₁H₁₈

PubChem ID

123425

Molweight

150.265

LogP

3.16

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes Alkenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Nannocystis Exedens Na E485	n/a		Dickschat et al., 2007
Fungi	Penicillium Crustosum		compost	Fischer et al. 2022
Fungi	Penicillium Cyclopium		compost	Fischer et al. 2022

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Nannocystis Exedens Na E485	n/a	n/a
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Cyclopium	yest extract sucrose	Tenax/GC-MS	no

2-ethyl-5-methylfuran

Mass-Spectra

Compound Details

Synonymous names

NBXLPPVOZWYADY-UHFFFAOYSA-N

AC1L2LPO

AC1Q6ZH1

8739AA

2-Ethyl-5-methylfuran

2-Methyl-5-ethylfuran

CTK0I4245

SCHEMBL144611

AK123311

HE027925

FCH831781

CHEBI:88617

ZINC1995224

2-Ethyl-5-methyl-furan

DTXSID80168839

AX8247489

AJ-32274

KB-230411

AKOS006228280

I14-48848

Furan, 2-ethyl-5-methyl-

1703-52-2

EINECS 216-937-5

Microorganism:

Yes

IUPAC name

2-ethyl-5-methylfuran

SMILES

CCC1=CC=C(O1)C

Inchi

InChI=1S/C7H10O/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3

Formula

C₇H₁₀O

PubChem ID

74346

Molweight

110.156

LogP

2.04

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

furans ethers heterocyclic compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 70165

MS-MS Spectrum 70166

MS-MS Spectrum 128605

MS-MS Spectrum 128604

MS-MS Spectrum 128606

MS-MS Spectrum 70164

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Fungi	Penicillium Crustosum	n/a	Fischer et al., 1999
Fungi			Nemcovic et al. 2009
Bacteria	Pseudomonas Flureorescens SBW25		Cheng et al. 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Penicillium Crustosum	yeast extract sucrose agar	n/a
Fungi				no
Bacteria	Pseudomonas Flureorescens SBW25	Kings B + rif,+kann; PDA	GC-Q-TOF-MS	no

Styrene

Mass-Spectra

Compound Details

Synonymous names

Ethenylbenzene

Phenylethylene

Styrene-divinylbenzene Copolymer

Ethylbenzene alkylate

Phenethylene

Phenylethene

Vinylbenzene

Cinnamenol

Cinnaminol

Ethylenated benzene

POLYSTYRENE

Vinylbenzen

Vinylbenzol

Annamene

Cinnamene

Cinnamol

Polysorb

PPBRXRYQALVLMV-UHFFFAOYSA-N

Styrolene

Styropol

Styropor

Vinyl-polystyrene

CARINE

phenyl ethylene

Phenylethylene, inhibited

Polystyrene, hydrogenated

Stirolo

Styreen

Styren

STYRENE

Styrene monomer

Styrene polymer

Styrol

Styrole

Styron

Vinyl benzene

Vinyl-benzene

Vinylbenzene, inhibited

Polystyrene, atactic

Polystyrene,flame retarding and impact resistant

Styrene polymer-bound

Styropol SO

viny lbenzol

Styrene, analytical standard

AC1L1OWJ

AC1Q2AAB

Styrene monomer, inhibited

p-vinyl benzene

TRANS-STYRENE-BETA-D

Vinylbenzen [Czech]

Vinylbenzen [Dutch]

Benzene, ethenyl-

BETA-CIS-STYRENE-D

Ethylene, phenyl-

Stirolo [Italian]

Styrene (monomer)

Benzene, vinyl-

KSC176E4F

Styreen [Dutch]

Styrol (German)

Styrol [German]

8053AF

Styren [Czech]

Styrene, >=99%

UN2055

Benzene, ethenyl-, homopolymer

CCRIS 564

CTK0H6242

Diarex hf 77

HSDB 171

S0095

S0651

BIDD:ER0247

CHEMBL285235

LS-304

NSC62785

RP18837

Styropol (Salt/Mix)

Styropor (Salt/Mix)

44LJ2U959V

Benzene, ethenyl-, homopolymer, hydrogenated

C07083

C19506

Polystyrene high Mol. Wt.

Styron (Salt/Mix)

WLN: 1U1R

ZINC968269

DTXSID2021284

FEMA Number 3234

OR034234

OR192559

OR211724

OR242081

OR245032

OR247888

OR328508

Polystyrene med Mol. Wt.

STL283958

ZB015538

A800199

CHEBI:27452

DSSTox_CID_1284

ETHENYL, 2-PHENYL-

NCI-C02200

UNII-44LJ2U959V

AN-24550

ANW-14280

BP-13451

CJ-04646

DSSTox_GSID_21284

KB-60631

NSC 62785

NSC-62785

SC-75569

TRA0031624

DSSTox_RID_76057

MFCD00008612

MFCD00084450

Polystyrene latex microsphere, 1 micron, dry form

AI3-24374

RT-000109

AKOS000119972

Benzene-d5, ethenyl-d3-

I01-4405

ZINC112958499

FEMA No. 3233

FT-0659991

FT-0689054

Bulstren K-525-19

Z966690906

Styrene Resin (Med.M.Wt.)

Tox21_113245

Tox21_200808

100-42-5

F1908-0130

Diarex hf 77 (Salt/Mix)

9003-53-6

9044-64-8

9055-91-8

MCULE-4715354738

NCGC00091056-01

NCGC00091056-02

NCGC00091056-03

NCGC00091056-04

NCGC00091056-05

NCGC00258362-01

Styrene solution, certified reference material, 200 mug/mL in methanol

CAS-100-42-5

EINECS 202-851-5

EINECS 273-493-5

Styrene, SAJ first grade, >=99.0%

11120-46-0

12627-11-1

12770-88-6

25038-60-2

25086-18-4

39470-87-6

40494-15-3

51609-83-7

51609-87-1

52932-49-7

53112-49-5

53986-84-8

54578-24-4

54596-41-7

55128-06-8

55465-00-4

56451-72-0

56748-62-0

57657-06-4

58033-91-3

60120-16-3

60328-46-3

60880-98-0

61584-89-2

61584-90-5

63849-49-0

68441-35-0

78354-47-9

79637-11-9

81834-12-0

86090-91-7

98444-30-5

POLY(1-PHENYL-2,2-ETHANEDIYL))

Polystyrene latex microsphere, 1 micron, 10 wt% dispersion in water

Polystyrene latex microsphere, 2 micron, 10 wt% dispersion in water

Styrene, 99%, stabilized 100ml

Styrene, ReagentPlus(R), 99.9%

UN 2055 (Salt/Mix)

EC 202-851-5

105270-05-1

110866-50-7

120037-99-2

120534-26-1

124229-31-8

124229-48-7

131495-39-1

137262-45-4

144637-93-4

149212-19-1

155197-45-8

157243-21-5

157929-02-7

161776-45-0

171022-02-9

171022-09-6

172641-48-4

172867-64-0

219782-52-2

260975-79-9

359762-95-1

360046-70-4

373601-20-8

441772-62-9

471865-10-8

487021-46-5

644984-36-1

726192-11-6

730985-59-8

851588-70-0

852837-17-3

5487-EP2269995A1

5487-EP2270101A1

5487-EP2270113A1

5487-EP2272832A1

5487-EP2272849A1

5487-EP2272935A1

5487-EP2275418A1

5487-EP2277945A1

5487-EP2280014A2

5487-EP2284165A1

5487-EP2287168A2

5487-EP2289883A1

5487-EP2289896A1

5487-EP2292593A2

5487-EP2295415A1

5487-EP2295420A1

5487-EP2295426A1

5487-EP2295427A1

5487-EP2295438A1

5487-EP2298313A1

5487-EP2298743A1

5487-EP2298753A1

5487-EP2301924A1

5487-EP2305668A1

5487-EP2305685A1

5487-EP2305686A1

5487-EP2308832A1

5487-EP2308857A1

5487-EP2308865A1

5487-EP2309584A1

5487-EP2311796A1

5487-EP2311797A1

5487-EP2311798A1

5487-EP2311799A1

5487-EP2311804A2

5487-EP2314577A1

5487-EP2314579A1

5487-EP2380568A1

5487-EP2380867A1

MolPort-001-779-766

1083095-63-9

1160710-79-1

1161074-30-1

1187742-34-2

1191987-17-3

1198090-46-8

1227265-55-5

1263545-74-9

Polystyrene latex microsphere, 1 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 2 micron, 2.5 wt% dispersion in water

Styrene monomer, inhibited [UN2055] [Flammable liquid]

Styrene, 99.5% stab. with 4-tert-Butylcatechol

37291-EP2311802A1

37291-EP2311803A1

Styrene, ReagentPlus(R), contains 4-tert-butylcatechol as stabilizer, >=99%

Polystyrene (100-200 mesh, PEG crosslinked)

117294-EP2275408A1

117294-EP2287158A1

117294-EP2298762A2

143365-EP2287165A2

143365-EP2287166A2

143365-EP2292620A2

Styrene monomer, inhibited [UN2055] [Flammable liquid]

Polystyrene latex microsphere, 4.5 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 6.0 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 0.05 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 0.10 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 0.20 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 0.50 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 0.75 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 10.0 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 15.0 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 20.0 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 25.0 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 45.0 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 75.0 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, 90.0 micron, 2.5 wt% dispersion in water

Polystyrene latex microsphere, fluorescent, 6.0 micron, 2.5 wt% dispersion in water

Polystyrene, minimum number average molecular weight (in amu), 50,000

Polystyrene standard, M.W. 1,300, Mw/Mn 1.06

Polystyrene standard, M.W. 2,000, Mw/Mn 1.10

Polystyrene standard, M.W. 2,200, Mw/Mn 1.06

Polystyrene standard, M.W. 3,350, Mw/Mn 1.10

Polystyrene standard, M.W. 4,000, Mw/Mn 1.06

Polystyrene standard, M.W. 5,200, Mw/Mn 1.06

Polystyrene standard, M.W. 13,000, Mw/Mn 1.06

Polystyrene standard, M.W. 25,000, Mw/Mn 1.06

Polystyrene standard, M.W. 30,000, Mw/Mn 1.06

Polystyrene standard, M.W. 50,000, Mw/Mn 1.06

Polystyrene standard, M.W. 65,000, Mw/Mn 1.06

Polystyrene standard, M.W. 123,000, Mw/Mn 1.08

Polystyrene standard, M.W. 170,000, Mw/Mn 1.06

Polystyrene standard, M.W. 290,000, Mw/Mn 1.06

Polystyrene standard, M.W. 400,000, Mw/Mn 1.06

Polystyrene standard, M.W. 650,000, Mw/Mn 1.06

Polystyrene standard, M.W. 900,000, Mw/Mn 1.10

Polystyrene standard, MW ~ 1,300, MW/MN = 1.06 1g

Polystyrene standard, M.W. 2,000,000, Mw/Mn 1.30

InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H

Benzene-1,2,3,4,5-d5, 6-(ethenyl-1,2,2-d3)-

Microorganism:

Yes

IUPAC name

styrene

SMILES

C=CC1=CC=CC=C1

Inchi

InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2

Formula

C₈H₈

PubChem ID

7501

Molweight

104.152

LogP

2.71

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alkenes benzenoids

mVOC Specific Details

Volatilization

The Henry's Law constant for styrene is reported as 2.75X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that styrene is expected to volatilize from water surfaces(2). Under laboratory conditions, 50% of 2 to 10 mg styrene per liter (depth not specified) was lost by volatilization in 1 to 3 hrs in lake water samples and in 6 to 7 hrs in distilled water, respectively(3). In other studies, the level of styrene in water samples fell from 23 to 3.3 and 0.4 mg/L in 2 hrs and 7 days, respectively, and from 46 to 12.5 and 1.5 mg/L in 2 hrs and 10 days, respectively(4). These findings are relevant to surface waters but not to deeper waters(4). The volatilization half-life of styrene in Rhine River water was 14 days(5). Volatilization of styrene from moist soil surfaces would be slower than in water(4). Samples at 1.5 cm deep of a loamy soil, 26% of 2 mg/kg styrene added volatilized in 31 days(3). The transfer to the air was even slower and less extensive from deep soil(4). The potential for volatilization of styrene from dry soil surfaces may exist(SRC) based upon a vapor pressure of 6.4 mm Hg(6).
Literature: (1) Bocek K; Experimetia, Suppl 23: 231-40 (1976) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Fu MH, Alexander M; Environ Sci Technol 26: 1540-4 (1992) (4) Alexander M; Crit Rev Env Sci Technol 27: 383-410 (1997) (5) Zoeteman BCJ et al; Chemosphere 9: 231-49 (1980) (6) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)

Soil Adsorption

The log Koc of styrene is reported to be 2.96(1). According to a classification scheme(2), this Koc value suggests that styrene is expected to have low mobility in soil. More than 85% of styrene is sorbed in 78 hrs on samples from a sandy aquifer(3). Styrene is retained by particulates particularly in organic matter-rich soils(3). Of styrene that had been allowed to sorb for 3 days, 61.0 and 66.7% was desorbed in 16 days from soil and aquifer soils, respectively(4).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Fu MH, Alexander M; Environ Sci Technol 26: 1540-4 (1992) (4) Fu MH et al; Environ Toxicol Chem 13: 749-53 (1994)

Vapor Pressure

Pressure	Reference
6.40 mm Hg at 25 deg C	Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)

MS-Links

MS-MS Spectrum 139251

MS-MS Spectrum 139252

MS-MS Spectrum 78801

MS-MS Spectrum 139253

MS-MS Spectrum 78802

MS-MS Spectrum 78803

1D-NMR-Links

1D NMR Spectrum 2063 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 2753 - NEVA 15.09 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Pseudomonas Aeruginosa	can be used as biomarker for detection of this bacteria		Yusuf et al., 2015
Fungi	Antrodia Cinnamomea ATCC 200183	na	na	Lu et al., 2014
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 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	Fusarium Graminearum NIV_9	n/a		Busko et al., 2014
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2066
Fungi	Penicillium Brevicompactum		compost	Fischer et al. 2066
Fungi	Penicillium Clavigerum		compost	Fischer et al. 2066
Fungi	Penicillium Crustosum		compost	Fischer et al. 2066
Fungi	Penicillium Expansum		compost	Fischer et al. 2066
Fungi	Penicillium Glabrum		compost	Fischer et al. 2066
Fungi	Penicillium Polonicum	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Tuber Borchii	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Brumale	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Excavatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Pseudomonas Aeruginosa	blood agar base (TSBA)	SPME/GC-MS
Fungi	Antrodia Cinnamomea ATCC 200183	PDA	GC/MS	Yes
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 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	Fusarium Graminearum NIV_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Paecilomyces Variotii	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Brevicompactum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Clavigerum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Expansum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Glabrum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Polonicum	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Tuber Borchii	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Brumale	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

4-hydroxy-2,5-dimethylfuran-3-one

Mass-Spectra

Compound Details

Synonymous names

Dimethylhydroxy furanone

Strawberry furanone

strawberry furanone solution

Alletone

Furaneol

Furaneol,Synthetic

INAXVXBDKKUCGI-UHFFFAOYSA-N

Furaneol Natural

Pineapple ketone

AC1L2DVZ

Nat. Furaneol

ACMC-20mtzz

ACMC-1CK6Y

PubChem6962

KSC222E5L

Q219

SCHEMBL57008

CTK1C2255

D1569

ACMC-20mu00

Coe 536

NE10690

VZ29158

C20717

CCRIS 8102

FEMA 3174

HSDB 8322

AK109077

BC207038

CHEMBL3186302

DTXSID0041517

HE000486

HE152084

Jsp006509

LS-2407

SBB058632

A823300

CHEBI:76247

AC-14027

AN-20921

ANW-28443

DSSTox_GSID_41517

SC-03872

DSSTox_CID_21517

DSSTox_RID_79761

MFCD00010706

DB-003486

KB-192636

RTR-014967

ST24043773

ST51036381

TR-014967

AKOS015900499

I14-0734

Q-100434

BRN 1281357

FEMA No. 3174

FT-0610446

Tox21_300823

4-Hydroxy-2,5-dimethyl-3 furanone

4-hydroxy-2,5-dimethyl-3-furanone

4-hydroxy-2,5-dimethylfuran-3-one

3658-77-3

MCULE-3813239281

NCGC00248185-01

NCGC00254727-01

EINECS 222-908-8

2,5-dimethyl-4-oxidanyl-furan-3-one

4-hydroxy-2,5-dimethyl-furan-3-one

CAS-3658-77-3

131222-81-6

131222-82-7

4-Hydroxy-2,5-dimethyl-3(2H)furanone

MolPort-003-930-008

4-hydroxy-2,5-dimethyl-2-hydrofuran-3-one

2,5-Dimethyl-4-hydroxy-3(2H)-furanone

2,5-dimethyl-4-hydroxy-3[2H] furanone

4-hydroxy-2,5-dimethyl-3-oxo-2H-furan

4-Hydroxy-2,5-dimethyl-3(2H)-furanone

4-Hydroxy-2,5-dimethyl-3(2H)-furanone solution

4-Hydroxy-2,5-dimethylfuran-2(3H)-one

4-hydroxy-2,5-dimethylfuran-3(2H)-one

2,5-DIMETHYL-4-HYDROXY-3(2H)-FURA

2,3-Dihydro-4-hydroxy-2,5-dimethyl-3-furanone

2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran

2,5-Dimethyl-4-hydroxy-2,3-dihydrofuran-3-one

4-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one

4-Hydroxy-2,5-dimethyl-3(2H)-furanone, analytical standard

4-oxo-3-hydroxy-2,5-dimethyl-4,5-dihydrofuran

2,5-dimethyl-4-hydroxy-3-(2H)-furanone

2,5-dimethyl-4-hydroxy-(2h)-furan-3-one

3(2H)-FURANONE, 2,5-DIMETHYL-4-HYDROXY-

3(2H)-Furanone, 4-hydroxy-2,5-dimethyl-

4-Hydroxy-2,5-dimethyl-3(2H)-furanone (natural)

4-Hydroxy-2,5-dimethyl-3(2H)-furanone, natural, >=98%, FG

4-Hydroxy-2,5-dimethyl-3(2H)-furanone, >=98%, FCC, FG

3(2H)-Furanone,4-hydroxy-2,5-dimethyl-, (2R)-

3(2H)-Furanone,4-hydroxy-2,5-dimethyl-, (2S)-

4-Hydroxy-2,5-dimethyl-3(2H)-furanone solution, 10 wt. % in propylene glycol

4-Hydroxy-2,5-dimethyl-3(2H)-furanone, >=99.0% (GC)

4-Hydroxy-2,5-dimethyl-3(2H)-furanone, 15 wt. % (in propylene glycol), FG

InChI=1/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H

Microorganism:

Yes

IUPAC name

4-hydroxy-2,5-dimethylfuran-3-one

SMILES

CC1C(=O)C(=C(O1)C)O

Inchi

InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3

Formula

C₆H₈O₃

PubChem ID

19309

Molweight

128.127

LogP

0.21

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

furans ethers alcohols heterocyclic compounds

mVOC Specific Details

Boiling Point

Degree	Reference
216 deg C	Rowan DD; Metabolites 1(1): 41-63 (2011)

Volatilization

The Henry's Law constant for dimethylhydroxy furanone is estimated as 1.5X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that dimethylhydroxy furanone 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 3 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 25 days(SRC). Dimethylhydroxy furanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Dimethylhydroxy furanone is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.008 mm Hg(SRC), determined from a fragment constant method(1); however, dimethylhydroxy furanone does emit an odor(3) even though it exists as a solid.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 13, 2016: http://www2.epa.gov/tsca-screening-tools/ (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Panten J, Surburg H; Flavors and Fragrances, 3. Aromatic and Heterocyclic Compounds. Ullmann's Encyclopedia of Industrial Chemistry. 7th ed. (1999-2016). New York, NY: John Wiley & Sons. Online Posting Date: Jan 28, 2016.

Solubility

In water, 0.315 g/mL at 25 deg C
Literature: Chen Y, Sidisky LM; J Chromatogr A 1218(38): 6817-6822 (2011)
Literature: #Soluble in oil and ethanol
Literature: Burdock, G.A. (ed.). Fenaroli's Handbook of Flavor Ingredients. 6th ed.Boca Raton, FL 2010, p. 921

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of dimethylhydroxy furanone can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that dimethylhydroxy furanone is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 13, 2016: http://www2.epa.gov/tsca-screening-tools/ (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.008 mm Hg at 25 deg C	US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 13, 2016: http://www2.epa.gov/tsca-screening-tools/

MS-Links

MS-MS Spectrum 109563

MS-MS Spectrum 109565

MS-MS Spectrum 109564

MS-MS Spectrum 177021

MS-MS Spectrum 177023

MS-MS Spectrum 177022

MS-Links

GC-MS Spectrum 2997

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
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
Fungi	Penicillium Crustosum		compost	Fischer et al. 2010

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no

2-ethylfuran

Mass-Spectra

Compound Details

Synonymous names

HLPIHRDZBHXTFJ-UHFFFAOYSA-N

alpha-Ethylfuran

a-Ethylfuran

2-Ethylfuran

2-Ethyloxole

ACMC-1ADVN

2-Ethylfuran, analytical standard

AC1L2CB0

2-ETHYL FURAN

KSC178K2D

FURAN, ETHYL-

OR6028

T8O6J71T9O

X6054

E0454

NE10273

VZ34666

UNII-T8O6J71T9O

CCRIS 4387

Jsp005947

CHEMBL2269084

HE334864

DTXSID7062906

HE009412

ZINC2037726

2-Ethylfuran, >=99%

A821123

AB1005929

TRA0002848

AN-21769

ANW-27261

CJ-07550

CJ-32094

2-Ethylfuran, 97%

GEO-01350

Furan, 2-ethyl-

ZINC02037726

MFCD00003259

ACN-S003344

KB-170354

LS-179535

RT-000854

I14-6304

W-106860

AKOS005254497

Furan, .alpha.-ethyl-

FEMA No. 3673

FT-0612271

Z1251171269

MCULE-6819919667

3208-16-0

EINECS 221-714-0

MolPort-001-769-736

InChI=1/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H

Microorganism:

Yes

IUPAC name

2-ethylfuran

SMILES

CCC1=CC=CO1

Inchi

InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3

Formula

C₆H₈O

PubChem ID

18554

Molweight

96.129

LogP

1.84

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ethers furans heterocyclic compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 62337

MS-MS Spectrum 119038

MS-MS Spectrum 119037

MS-MS Spectrum 62338

MS-MS Spectrum 62339

MS-MS Spectrum 119039

1D-NMR-Links

1D NMR Spectrum 4597

1D NMR Spectrum 4471

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Penicillium Crustosum		compost	Fischer et al. 2005
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS

2,3,5-trimethylfuran

Compound Details

Synonymous names

NJXZFRUNHWKHEC-UHFFFAOYSA-N

AC1LAPIQ

CTK0I0305

SCHEMBL182910

2,3,5-Trimethylfuran

FCH921111

HE133706

ZINC2518855

X-4175

GEO-02420

DTXSID10146923

SCHEMBL10768398

MFCD03931179

ZINC02518855

2,3,5-Trimethylfuran #

AKOS005257003

FT-0609458

Furan, 2,3,5-trimethyl-

10504-04-8

MolPort-002-498-112

Microorganism:

Yes

IUPAC name

2,3,5-trimethylfuran

SMILES

CC1=CC(=C(O1)C)C

Inchi

InChI=1S/C7H10O/c1-5-4-6(2)8-7(5)3/h4H,1-3H3

Formula

C₇H₁₀O

PubChem ID

517859

Molweight

110.156

LogP

2.03

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ethers furans

mVOC Specific Details

MS-Links

MS-MS Spectrum 102097

MS-MS Spectrum 102096

MS-MS Spectrum 167830

MS-MS Spectrum 167831

MS-MS Spectrum 102098

MS-MS Spectrum 167829

Microorganisms emitting the compound

Kingdom	Species	Origin/Habitat	Reference
Fungi			Brock et al. 2011
Fungi	Aspergillus Candidus	compost	Fischer et al. 2008
Fungi	Paecilomyces Variotii	compost	Fischer et al. 2008
Fungi	Penicillium Crustosum	compost	Fischer et al. 2008
Fungi	Penicillium Cyclopium	compost	Fischer et al. 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi				no
Fungi	Aspergillus Candidus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Paecilomyces Variotii	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Cyclopium	yest extract sucrose	Tenax/GC-MS	no

2,5-dimethylfuran

Mass-Spectra

Compound Details

Synonymous names

GSNUFIFRDBKVIE-UHFFFAOYSA-N

ACMC-1AVPG

DR5HL9OJ7Y

AC1L1Z7R

UNII-DR5HL9OJ7Y

2,5-Dimethylfurane

2,5-DIMETHYLFURAN

KSC357C4R

KM0638

NSC6220

D0725

CTK2F7148

OR28939

AM81813

STR09233

2,5-Dimethyl furane

2.5-dimethyl furan

CCRIS 3158

2,5-dimethyl-furan

2,5-Dimethyl furan

DTXSID7022093

HE027522

HE135432

HE135433

CHEMBL1416448

LS-1503

NSC 6220

NSC-6220

PS-9347

ZINC1693339

CHEBI:89052

DSSTox_CID_2093

AN-46837

ANW-34277

TL8004196

DSSTox_GSID_22093

CJ-06536

KB-18014

ZINC01693339

MFCD00003250

DSSTox_RID_76486

RTR-037326

KB-165395

AI3-21212

DB-015920

TR-037326

I14-7193

Q-100722

AKOS000120051

2,5-Dimethylfuran, >=99%

I14-1106

FT-0655041

2,5-Dimethylfuran, 99%

FT-0610466

Furan, 2,5-dimethyl-

WLN: T5OJ B1 E1

I14-22175

Tox21_202472

2,5-Dimethyl-13C2-furan

625-86-5

F0001-1679

NCGC00260021-01

NCGC00091694-01

MCULE-2776549830

CAS-625-86-5

EINECS 210-914-3

MolPort-016-633-152

InChI=1/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H

Microorganism:

Yes

IUPAC name

2,5-dimethylfuran

SMILES

CC1=CC=C(O1)C

Inchi

InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3

Formula

C₆H₈O

PubChem ID

12266

Molweight

96.129

LogP

1.51

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ethers furans

mVOC Specific Details

MS-Links

1D-NMR-Links

1D NMR Spectrum 3245 - Varian 25.16 MHz 13C NMR

1D NMR Spectrum 2548 - JEOL 300 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi				Sunesson et al. 1995
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Crustosum		compost	Fischer et al. 2006
Fungi	Penicillium Cyclopium		compost	Fischer et al. 2006

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi				no
Fungi	Paecilomyces Variotii Bain	DG18	GC/MS
Fungi	Penicillium Commune Pitt	DG18	GC/MS
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Cyclopium	yest extract sucrose	Tenax/GC-MS	no

Results for: Species: Penicillium crustosum Signature

3-methylbutan-1-ol

Compound Details

mVOC Specific Details

2-methylpropan-1-ol

Compound Details

mVOC Specific Details

Dodecane

Compound Details

mVOC Specific Details

5-ethyloxolan-2-one

Compound Details

mVOC Specific Details

1-methyl-4-prop-1-en-2-ylcyclohexene

Compound Details

mVOC Specific Details

4,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptane

Compound Details

mVOC Specific Details

2-ethyl-5-methylfuran

Compound Details

mVOC Specific Details

Styrene

Compound Details

mVOC Specific Details

4-hydroxy-2,5-dimethylfuran-3-one

Compound Details

mVOC Specific Details

2-ethylfuran

Compound Details

mVOC Specific Details

2,3,5-trimethylfuran

Compound Details

mVOC Specific Details

2,5-dimethylfuran

Compound Details

mVOC Specific Details

Results for:
Species: Penicillium crustosum

Signature