Results for:
Species: Paecilomyces variotii

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

Propan-2-ol

Mass-Spectra

Compound Details

Synonymous names

Dimethylcarbinol

Germstaroriginal

isopropylalcohol

Isopropylalkohol

Recovered Isopropanol

Agropharma Isopropyl Alcohol

Alcool isopropilico

Alcool isopropylique

isopropanol

Isopropenol

Isopropyl Alcohol Antiseptic

Isopropyl Alcohol Antiseptic Germicide

Isopropyl Alcohol Swabsticks

Medichoice Alcohol Swabstick

Takineocol

Wintergreen Isopropyl Alcohol

Alcohol Swabstick

Alcohol Swabsticks Singles

Alcosolve

Alkolave

Aplicare Isopropyl Alcohol

Avantine

Divas Wintergreen

Germstar Original Unscented

Goodsense Alcohol

Hartosol

Incontrol Alcohol

iso-propylalcohol

Iso-propylalkohol

Isopropryl alcohol

isopropyl

Isopropyl alcohol

Isopropyl Alcohol Swabstick Sterile

Isopropyl Alcohol Towelette

Isopropyl-alcohol

KFZMGEQAYNKOFK-UHFFFAOYSA-N

Medimaxx

Petrohol

Spectrar

Sterisol hand disinfectant

Acetone Alcohol Swabsticks Singles

acetone isopropyl alcohol

Alcohol Sterile

Alcojel

Alcolo

Antiseptic Swab

Avantin

Comfort

Freshnails The Undernail Sanitizer

Healthcare Plus

i-propylalcohol

i-Propylalkohol

Isohol

Isopropyl Alcohol With Wintergreen

Isopropyl Rubbing Alcohol

Isopropyl Rubbing Alcohol With Wintergreen

Lavaco

Lavacol

Lutosol

Medline Alcohol Swabstick Triples

Propol

Rubbing alcohol

Sterile Alcohol

Sunmark Isopropyl Rubbing Alcohol

Tinted Isopropyl Alcohol

Virahol

Walgreen Alcohol

2propanol

Alcohol Hand Sanitizer Problend

Alcool Isopropylique A Friction

Allure Isopropyl Rubbing Alcohol

Allure Isopropyl Rubbing Alcohol With Wintergreen

Curad Isopropyl Alcohol

Divas

Family Wellness Sterile Alcohol

Handy Solutions Rubbing Alcohol

iPrOH

Iris

Isopropanol ACS reagent

Isopropanol or isopropyl alcohol

Isopropyl Alcohol Sepp

Isopropyl Alcohol Surgical Scrub

Isopropyl Alcohol Swabs

Jianze Alcohol

Medichoice Antiseptic Isopropyl Alcohol Prep Pads

Paraid Alcohol

Procutane Gel

Publix Alcohol

Starcap Medical Private Limited

Wearable Dispenser Cartridge Scs

2-Hydroxypropane

Alcohol Hand Problend

Alcohol Pad

Alcohol Prep

Alcohol Rub

Alcohol Wipe

Arquad DMCB

Assured Alcohol Cleansing Pad

Cardinalhealth Alcohol Prep Pads Large

Cardinalhealth Alcohol Prep Pads Medium

Combi-schutz

Coralite Alcohol Pads

Easytouch Alcohol Prep Pads Nonsterile

Friction Rub

IOH

ISO-PROPANOL

Isopropyl Winter Green Rubbing Alcohol

Leader Isopropyl Alcohol Wipes

Lens Cleaner

Medpride With Wintergreen Oil

Seatex Hand Sanitizer

sec-Propanol

Shopko Alcohol Swabs

Touchland Refeel Kub Cartridge

1-Methylethanol

2-propylalcohol

Alcohol Cotton Ball

Alcohol Extra-thick

Alcohol Swab Sticks

Alko Isol

Amsure Alcohol Prep

Certus Alcohol Prep

Full Care Alcohol Swabsticks

Good Care Isopropyl Alcohol

Good Neighbor Pharmacy Alcohol Antiseptic Skin Cleanser

Good Neighbor Pharmacy Isopropyl Alcohol Wipes

i-Propanol

Iso-propyl alcohol

Isopropyl Alcohol

Isopropyl Alcohol Prep Swab

Isopropyl Rubbing Alcohol With Wintergreen Oil

Medline Alcohol Prep Medium

Mk Alcohol Swabstick Sterile

North Alcohol Wipe

Oido Sana

Rexall Alcohol Prep

Royal Alcohol Cleansing Pads

sec-Propyl alcohol

Touchland Kub2go Hand Sanitizer Strawberry

Western Family Alcohol Swabs

1-Methylethyl alcohol

AC1L1GOQ

AC1Q1QDY

Alcohol Prep Pads

Auro-dri

Bay Rum Constanza

Cal Stat

Caretouch Alcohol Prep Pad

Cvs Alcohol Prep

Dermorapid: Colourless and Coloured

Dupont Relyon Antiseptic Hand Wipes

Easytouch Alcohol Prep Pads Sterile

i-Propyl alcohol

Imsol A

Isopro First Aid

Isopropyl Alcohol Prep Pad

Isopropyl Alcohol Prep Pad Sterile

Isopropyl Alcohol Reagent Grade ACS

Isopropyl alcohol, rubbing

Mckesson Alcohol Prep Pad

Medpride Sterile Prep Pads

Pharmacist Choice Alcohol Prep Pad

Protector Alcohol Prep Pad

Smart Sense Isopropyl Alcohol Wipes

Sterile Alcohol Prep Pads

Swim-ear

Touchland Kub2go Hand Sanitizer Lavender

Touchland Kub2go Hand Sanitizer Neutral

Touchland Kub2go Hand Sanitizer Vanilla

2-Propanol

Acetone Alcohol Prep Pads Medium

Alcohol Prep Pad Medium

Alcohol Prep Pads Lightweight Non-sterile

Alcosolve 2

First Aid Only Isopropyl Alcohol

Green Guard Sterile Alcohol Pads

Hyvee Alcohol Prep Pads

i-PrOH

Iso-blu Alcohol

Isopropanol (Recovered)

Isopropanol 99%

Isopropyl Alcohol 50 Percent Wintergreen Readyincase

Isopropyl Alcohol 70 Percent Wintergreen Readyincase

Pharmacist Choice Alcohol Sterile Prep Pad

propan-2ol

propane-2ol

propanol-2

Sanitizer - Assainissant

Touchland Kub2go Hand Sanitizer Citrus

2-Propanol, Spectrophotometric Grade

Cal Stat Plus Antiseptic Handrub With Enhanced Emollients

CHEMBL582

Curad Alcohol Prep Pads Medium

Dukal Alcohol Prep Pad

Dukal Sterile Alcohol Prep Pad

Gauke Alcohol Prep Pad

Good Care Alcohol Pad

Isopropyl Alcohol 50 Percent Readyincase

Isopropyl Alcohol 70 Percent Readyincase

Isopropyl Alcohol 70 Percent Wintergreen

Isopropyl Alcohol 91 Percent Readyincase

ISOPROPYL ALCOHOL, ACS

Isopropyl Rubbing Alcohol Lil Drug Store Products

Jianze Alcohol Prep Pad Medium

Labsco Sterile Alcohol Prep Pad

Medi-first Sterile Alcohol Pads

Omnis Health Alcohol Prep Pads

Sure Comfort Alcohol Prep Pads

Touchland Kub2go Hand Sanitizer Mint

2-Propyl alcohol

50% Rubbing

70% Isopropyl Rubbing Alcohol

70% Rubbing

Alcool isopropilico [Italian]

Alcool isopropylique [French]

Curad Alcohol Sterile, Large

Curad Alcohol Sterile, Thick

Isopropyl Alcohol 99%

Isopropyl Alcohol C+

Isopropyl Rubbing Alcohol 50 Percent Wintergreen

Isopropyl Rubbing Alcohol 50%

Isopropyl Rubbing Alcohol 70 Percent Wintergreen

Isopropyl Rubbing Alcohol 70%

Isopropyl Rubbing Compound 70%

Jianze Alcohol Prep Pad Large

Moore Brand Alcohol Prep Pads

Rubbing Compound 70%

School Health Sterile Alcohol Prep Pad

2-Propanol, analytical standard

2-PROPANOL, ISOPROPANOL

91 Percent Isopropyl Alcohol

ACMC-1BI1R

Coghlans Survival In A Can

Full Care Alcohol Prep Pad

Hs-E3

IPS 1

iso-C3H7OH

Iso-propylalkohol [German]

Isopropyl Alcohol 50 Percent

Isopropyl Alcohol 70 Percent

Isopropyl Alcohol 91 Percent

Isopropyl alcohol, EuropePharmacopoeia (EP) Reference Standard

Isopropyl Rubbing Alcohol 50 Percent

Isopropyl Rubbing Alcohol 50% With Wintergreen

Isopropyl Rubbing Alcohol 70

Isopropyl Rubbing Alcohol 70 Percent

Isopropyl Rubbing Alcohol 70% With Wintergreen

Isopropyl Rubbing Alcohol 90

Isopropyl Rubbing Alcohol 91 Percent

Medi-first Plus Sterile Alcohol Pads

Medline Alcohol Prep Sterile, Large

Medline Alcohol Prep Sterile, Medium

Mk Alcohol Prep Pads Large

Mk Alcohol Prep Pads Medium

Rubbing Alcohol 70 Percent Isopropyl

Rubbing Alcohol 70%

Rubbing Alcohol 91 Percent Isopropyl

Touchland Kub2go Hand Sanitizer Aloe Vera

Up and Up Alcohol

2 -propanol

2- propanol

2-Propanol, anhydrous

Alcool Isopropylique A Friction Rouge 70%usp

Alpet E3 Hand Sanitizer Spray

Biopropyl Liq 70%

Caring Alcohol Non-sterile, Medium

Curad Alcohol Non-sterile, Medium

Cut Care Alcohol Prep Pad

Dignity Health Hand Sanitizer Cal Stat Plus Antiseptic Handrub With Enhanced Emollients

Global Easy Prep Alcohol Prep Pads

Humco Isopropyl Rubbing Alcohol 70%

Humco Isopropyl Rubbing Alcohol 70% Professional Pack

i-Propylalkohol [German]

Isopropyl alcohol (manufacture strong-acid process)

Isopropyl alcohol [USAN]

Isopropyl Alcohol 99% USP

Isopropyl Alcohol Liq 99%

KSC353M9P

Maxim 50% Isopropyl Rubbing Alcohol

Maxim 50% Isopropyl Rubbing Alcohol With Wintergreen

Maxim 70% Isopropyl Rubbing Alcohol

Maxim 70% Isopropyl Rubbing Alcohol With Wintergreen

Propan-2-ol

propane-2-ol

Rubbing Alcohol 50 Percent

Rubbing Alcohol 50 Percent With Wintergreen

Rubbing Alcohol 70 Percent

Rubbing Alcohol 70 Percent With Wintergreen

1-Hydroxy-1-methylethyl

Alcojel Gel 70%

Alpet E-3

Amg-50

Curad Alcohol Non-sterile, Large

Dop Isopropyl Rubbing Alcohol 70%

Ear Dry Drops Well At Walgreens

Isopropyl Alcohol - GMP

Isopropyl alcohol (manufacturing-strong acid process only)

Isopropyl alcohol (USP)

Isopropyl Rubbing Alcohol 50% With Wintergreen and Glycerin

Isopropyl Rubbing Alcohol Liq 70%

Medline Alcohol Prep Non-sterile, Medium

Preferred Plus Pharmacy 70% Isopropyl Alcohol Wipes

UN1219

2-Propanol, meets USP testing specifications

70% Isopropyl Alcohol Well At Walgreens

A 50% Isopropyl Rubbing Alcohol

BDBM36154

CTK2F3697

Curad Alcohol Non-sterile, Extra Thick

HMDB00863

HSDB 116

I0163

I0164

I0277

Isopro (TN)

Medline Alcohol Prep Non-sterile, Large

More Savings 50 Percent Isopropyl Rubbing Alcohol With Wintergreen

More Savings Rubbing Alcohol 50 Percent

Super Rub 70%

Viraguard! With Virahol (gel)

2-Propanol, ACS reagent

Alcohol Prep Pads - Sterile

DB02325

Freeman Packing Hand Sanitizer 004

Hibistat (Salt/Mix)

i-Propanol [German]

Medline Alcohol Prep Non-sterile, Extra Large

Medline Alcohol Prep Non-sterile, Thick/medium

RL04582

WLN: QY1&1

Zep Alpet E-3 Sanitizer

2-Propanol, HPLC Grade

Alcohol Prep Pad - Medium

C01845

CCRIS 2308

D00137

DSSTox_CID_762

I.V. Prep Antiseptic Wipe

Iso Blu 50 Percent

Isopropanol (JP17)

Isopropyl Rubbing Nf 70%v/v

LTBB002057

n-Propan-2-ol

Smart Sense 70% Isopropyl Rubbing Alcohol First Aid Antiseptic

Visco 1152

ZINC901159

2-Propanol, for HPLC

2-Propanol, GC Grade

Alcohol Prep Pad - Large

Carefine Alcohol Swabs 100 Ct

Carefine Alcohol Swabs 200 Ct

DTXSID7020762

Easy To Break-off Cleaning and Disinfecting Swabstick Dfb-I

Easy To Break-off Cleaning and Disinfecting Swabstick Ybc-I

Ecocare 350 Hand Sanitizer With Skin Conditioner

FEMA Number 2929

Isopropyl Rubbing Alcohol 70% V/v

LS-1565

NSC135801

OR034205

OR098238

OR111345

OR333756

OR336061

OR343005

Propane, 2-hydroxy-

UN 1219

2-Propanol, Ph Eur

2-Propanol, pharmaceutical secondary standard; traceable to USP

300128X

Alcohol Prep Pads - Non Sterile

Arc 42 Essential First Aid Items

CHEBI:17824

Gfa 42 Essential First Aid Items

Isopropanol, 99.5% anhydrous

PROPYL, 2-HYDROXY-

Run Kang Alcohol Pads - Medium

AN-41893

ANW-35384

DSSTox_GSID_20762

ND2M416302

Caswell No. 507

DSSTox_RID_75777

Isopropanol, 70% in H2O

MFCD00011674

ZINC00901159

AI3-01636

ISOPROPYL ALCOHOL, U.S.P.

NSC 135801

NSC-135801

RTR-022706

TR-022706

UNII-ND2M416302

2-Propanol, United States Pharmacopeia (USP) Reference Standard

AKOS000121012

Isopropyl alcohol, meets EP, BP, USP testing specifications

J-510285

2-Propanol, histological grade, 99%

BRN 0635639

FEMA No. 2929

N.A.S.99 Nail Antiseptic Spray

67-63-0

Alcohol Prep F400 70% Liq

I14-19476

Isopropyl alcohol, natural, >=98%, FG

2-Propanol, technical grade, 95%

Ethyl, 1-hydroxy-1-methyl-

Tox21_111039

Tox21_202475

2-Propanol, 99.5%

2-Propanol, LR, >=99%

CAS-67-63-0

ETHYL, 1-METHYL-1-OXY-

One Time Swab Sticks 70% F468

2-Propanol, >72% in a non hazardous diluent

2-Propanol, ACS spectrophotometric grade, >=99.5%

2-Propanol, Laboratory Reagent, >=99.5%

8013-70-5

MCULE-6646752234

NCGC00090917-01

NCGC00260024-01

2-Propanol, anhydrous, 99.5%

EINECS 200-661-7

2-Propanol, >=99.7%, suitable for absorption spectrum analysis

Isopropyl alcohol (only persons who manufacture by the strong acid process are subject, supplier notification not required)

140-EP2269975A2

140-EP2269977A2

140-EP2269989A1

140-EP2269993A1

140-EP2269994A1

140-EP2269997A2

140-EP2270000A1

140-EP2270003A1

140-EP2270008A1

140-EP2270009A1

140-EP2270011A1

140-EP2270012A1

140-EP2270013A1

140-EP2270014A1

140-EP2270113A1

140-EP2272516A2

140-EP2272517A1

140-EP2272537A2

140-EP2272813A2

140-EP2272826A1

140-EP2272827A1

140-EP2272830A1

140-EP2272832A1

140-EP2272837A1

140-EP2272839A1

140-EP2272840A1

140-EP2272841A1

140-EP2272849A1

140-EP2272935A1

140-EP2274983A1

140-EP2275398A1

140-EP2275401A1

140-EP2275404A1

140-EP2275410A1

140-EP2275415A2

140-EP2275419A2

140-EP2275423A1

140-EP2275424A1

140-EP2275425A1

140-EP2275427A1

140-EP2275469A1

140-EP2277507A1

140-EP2277848A1

140-EP2277865A1

140-EP2277866A1

140-EP2277867A2

140-EP2277868A1

140-EP2277869A1

140-EP2277870A1

140-EP2277875A2

140-EP2277876A1

140-EP2277877A1

140-EP2277878A1

140-EP2277881A1

140-EP2280003A2

140-EP2280005A1

140-EP2280006A1

140-EP2280007A1

140-EP2280014A2

140-EP2281559A1

140-EP2281817A1

140-EP2281818A1

140-EP2281821A1

140-EP2281824A1

140-EP2281899A2

140-EP2283811A1

140-EP2284158A1

140-EP2284165A1

140-EP2284166A1

140-EP2284167A2

140-EP2284168A2

140-EP2284169A1

140-EP2284170A1

140-EP2284174A1

140-EP2284178A2

140-EP2284179A2

140-EP2286795A1

140-EP2286811A1

140-EP2286812A1

140-EP2286915A2

140-EP2287152A2

140-EP2287153A1

140-EP2287154A1

140-EP2287155A1

140-EP2287158A1

140-EP2287161A1

140-EP2287162A1

140-EP2287165A2

140-EP2287166A2

140-EP2287167A1

140-EP2287168A2

140-EP2287940A1

140-EP2289509A2

140-EP2289868A1

140-EP2289879A1

140-EP2289881A1

140-EP2289884A1

140-EP2289885A1

140-EP2289890A1

140-EP2289892A1

140-EP2289897A1

140-EP2289965A1

140-EP2292222A1

140-EP2292233A2

140-EP2292234A1

140-EP2292593A2

140-EP2292597A1

140-EP2292609A1

140-EP2292612A2

140-EP2292613A1

140-EP2292614A1

140-EP2292617A1

140-EP2292620A2

140-EP2292621A1

140-EP2292622A1

140-EP2292625A1

140-EP2292628A2

140-EP2295055A2

140-EP2295401A2

140-EP2295402A2

140-EP2295406A1

140-EP2295411A1

140-EP2295415A1

140-EP2295417A1

140-EP2295422A2

140-EP2295423A1

140-EP2295424A1

140-EP2295426A1

140-EP2295427A1

140-EP2295429A1

140-EP2295432A1

140-EP2295435A1

140-EP2295436A1

140-EP2295437A1

140-EP2298305A1

140-EP2298313A1

140-EP2298729A1

140-EP2298732A1

140-EP2298735A1

140-EP2298742A1

140-EP2298746A1

140-EP2298747A1

140-EP2298749A1

140-EP2298752A1

140-EP2298755A1

140-EP2298760A1

140-EP2298761A1

140-EP2298763A1

140-EP2298767A1

140-EP2298768A1

140-EP2298769A1

140-EP2298770A1

140-EP2298773A1

140-EP2298775A1

140-EP2298776A1

140-EP2298778A1

140-EP2298828A1

140-EP2299785A1

140-EP2301627A1

140-EP2301912A2

140-EP2301913A1

140-EP2301914A1

140-EP2301916A2

140-EP2301925A1

140-EP2301931A1

140-EP2301934A1

140-EP2301940A1

140-EP2301983A1

140-EP2302003A1

140-EP2305033A1

140-EP2305625A1

140-EP2305629A1

140-EP2305633A1

140-EP2305641A1

140-EP2305643A1

140-EP2305647A1

140-EP2305649A1

140-EP2305651A1

140-EP2305658A1

140-EP2305660A1

140-EP2305662A1

140-EP2305663A1

140-EP2305666A1

140-EP2305668A1

140-EP2305670A1

140-EP2305671A1

140-EP2305679A1

140-EP2305681A1

140-EP2305682A1

140-EP2305683A1

140-EP2305684A1

140-EP2305687A1

140-EP2305688A1

140-EP2305695A2

140-EP2305696A2

140-EP2305697A2

140-EP2305698A2

140-EP2305825A1

140-EP2306788A1

140-EP2306789A1

140-EP2308471A1

140-EP2308492A1

140-EP2308562A2

140-EP2308812A2

140-EP2308828A2

140-EP2308839A1

140-EP2308849A1

140-EP2308850A1

140-EP2308851A1

140-EP2308854A1

140-EP2308855A1

140-EP2308857A1

140-EP2308867A2

140-EP2308869A1

140-EP2308870A2

140-EP2308873A1

140-EP2308877A1

140-EP2308878A2

140-EP2308879A1

140-EP2308926A1

140-EP2309564A1

140-EP2311453A1

140-EP2311464A1

140-EP2311494A1

140-EP2311796A1

140-EP2311797A1

140-EP2311798A1

140-EP2311799A1

140-EP2311801A1

140-EP2311802A1

140-EP2311803A1

140-EP2311806A2

140-EP2311808A1

140-EP2311811A1

140-EP2311812A1

140-EP2311813A1

140-EP2311814A1

140-EP2311815A1

140-EP2311820A1

140-EP2311821A1

140-EP2311823A1

140-EP2311824A1

140-EP2311825A1

140-EP2311829A1

140-EP2311830A1

140-EP2311831A1

140-EP2311832A1

140-EP2311833A1

140-EP2311838A1

140-EP2311839A1

140-EP2311842A2

140-EP2314558A1

140-EP2314576A1

140-EP2314577A1

140-EP2314578A1

140-EP2314585A1

140-EP2314587A1

140-EP2314589A1

140-EP2314591A1

140-EP2316837A1

140-EP2371808A1

140-EP2371814A1

140-EP2372017A1

140-EP2374454A1

140-EP2374790A1

140-EP2374791A1

140-EP2380874A2

141-EP2269977A2

141-EP2269989A1

141-EP2270007A1

141-EP2270017A1

141-EP2270113A1

141-EP2270114A1

141-EP2272537A2

141-EP2272848A1

141-EP2272849A1

141-EP2272935A1

141-EP2272972A1

141-EP2272973A1

141-EP2274983A1

141-EP2275409A1

141-EP2275411A2

141-EP2275469A1

141-EP2277565A2

141-EP2277566A2

141-EP2277567A1

141-EP2277568A2

141-EP2277569A2

141-EP2277570A2

141-EP2277866A1

141-EP2277867A2

141-EP2277872A1

141-EP2277879A1

141-EP2277945A1

141-EP2280003A2

141-EP2280010A2

141-EP2280014A2

141-EP2284159A1

141-EP2284160A1

141-EP2284165A1

141-EP2284167A2

141-EP2284168A2

141-EP2284169A1

141-EP2286811A1

141-EP2287152A2

141-EP2287161A1

141-EP2287162A1

141-EP2287165A2

141-EP2287166A2

141-EP2287168A2

141-EP2289877A1

141-EP2289890A1

141-EP2289892A1

141-EP2292227A2

141-EP2292280A1

141-EP2292590A2

141-EP2292601A1

141-EP2292602A1

141-EP2292603A1

141-EP2292606A1

141-EP2292612A2

141-EP2292618A1

141-EP2292619A1

141-EP2292620A2

141-EP2292622A1

141-EP2293650A1

141-EP2295402A2

141-EP2295409A1

141-EP2295415A1

141-EP2295417A1

141-EP2295421A1

141-EP2295430A2

141-EP2295431A2

141-EP2295437A1

141-EP2298734A2

141-EP2298735A1

141-EP2298737A1

141-EP2298739A1

141-EP2298740A1

141-EP2298741A1

141-EP2298747A1

141-EP2298750A1

141-EP2298758A1

141-EP2298759A1

141-EP2298767A1

141-EP2298768A1

141-EP2298770A1

141-EP2298771A2

141-EP2298774A1

141-EP2298775A1

141-EP2298778A1

141-EP2298828A1

141-EP2299509A1

141-EP2299510A1

141-EP2301534A1

141-EP2301920A1

141-EP2301921A1

141-EP2301926A1

141-EP2301929A1

141-EP2301935A1

141-EP2301936A1

141-EP2301941A1

141-EP2305219A1

141-EP2305243A1

141-EP2305644A1

141-EP2305649A1

141-EP2305652A2

141-EP2305664A1

141-EP2305667A2

141-EP2305668A1

141-EP2305670A1

141-EP2305672A1

141-EP2305674A1

141-EP2305680A2

141-EP2305682A1

141-EP2305683A1

141-EP2305684A1

141-EP2305769A2

141-EP2308562A2

141-EP2308812A2

141-EP2308843A1

141-EP2308857A1

141-EP2308858A1

141-EP2308861A1

141-EP2308867A2

141-EP2308870A2

141-EP2308872A1

141-EP2308873A1

141-EP2308875A1

141-EP2308879A1

141-EP2309584A1

141-EP2311451A1

141-EP2311815A1

141-EP2311816A1

141-EP2311817A1

141-EP2311824A1

141-EP2311826A2

141-EP2311831A1

141-EP2311837A1

141-EP2311839A1

141-EP2311840A1

141-EP2314558A1

141-EP2314587A1

141-EP2314589A1

141-EP2316450A1

141-EP2316470A2

141-EP2316828A1

141-EP2316829A1

141-EP2316831A1

141-EP2316834A1

141-EP2316835A1

141-EP2316836A1

141-EP2316837A1

141-EP2316905A1

141-EP2316906A2

141-EP2371810A1

141-EP2371812A1

141-EP2372017A1

141-EP2372804A1

141-EP2374454A1

141-EP2374526A1

141-EP2374783A1

141-EP2378585A1

Isopropanol or isopropyl alcohol [UN1219] [Flammable liquid]

SR-01000944474

2-Propanol, ACS reagent, >=99.5%

2-Propanol, AR, >=99.5%

2-Propanol, USP, 99.0%

Isopropyl alcohol, >=99.7%, FCC, FG

2-Propanol, 99.5%, HPLC grade

2-Propanol, for HPLC, >=99.8%

2-Propanol, JIS special grade, >=99.5%

5051-EP2269975A2

5051-EP2269977A2

5051-EP2269986A1

5051-EP2269997A2

5051-EP2269999A1

5051-EP2270008A1

5051-EP2270015A1

5051-EP2272817A1

5051-EP2272825A2

5051-EP2272829A2

5051-EP2272835A1

5051-EP2272844A1

5051-EP2274983A1

5051-EP2275403A1

5051-EP2275411A2

5051-EP2275413A1

5051-EP2275414A1

5051-EP2275415A2

5051-EP2275423A1

5051-EP2277858A1

5051-EP2277871A1

5051-EP2280001A1

5051-EP2281821A1

5051-EP2284148A1

5051-EP2284157A1

5051-EP2284167A2

5051-EP2284168A2

5051-EP2284169A1

5051-EP2286811A1

5051-EP2287153A1

5051-EP2287155A1

5051-EP2287156A1

5051-EP2287161A1

5051-EP2287162A1

5051-EP2289509A2

5051-EP2289510A1

5051-EP2289879A1

5051-EP2289890A1

5051-EP2289894A2

5051-EP2292589A1

5051-EP2292592A1

5051-EP2292607A2

5051-EP2292617A1

5051-EP2295401A2

5051-EP2295406A1

5051-EP2295409A1

5051-EP2295414A1

5051-EP2295423A1

5051-EP2295437A1

5051-EP2298735A1

5051-EP2298747A1

5051-EP2298753A1

5051-EP2298755A1

5051-EP2298761A1

5051-EP2298763A1

5051-EP2298768A1

5051-EP2298770A1

5051-EP2298772A1

5051-EP2298775A1

5051-EP2301544A1

5051-EP2301627A1

5051-EP2301911A1

5051-EP2301919A1

5051-EP2305254A1

5051-EP2305625A1

5051-EP2305642A2

5051-EP2305647A1

5051-EP2305655A2

5051-EP2305662A1

5051-EP2305667A2

5051-EP2305671A1

5051-EP2305672A1

5051-EP2305676A1

5051-EP2305682A1

5051-EP2305684A1

5051-EP2305687A1

5051-EP2305769A2

5051-EP2305808A1

5051-EP2308492A1

5051-EP2308838A1

5051-EP2308839A1

5051-EP2308857A1

5051-EP2308864A1

5051-EP2308866A1

5051-EP2308877A1

5051-EP2308879A1

5051-EP2311805A1

5051-EP2311807A1

5051-EP2311830A1

5051-EP2314581A1

5051-EP2314586A1

5051-EP2314591A1

5051-EP2316827A1

5051-EP2371805A1

5051-EP2371811A2

5051-EP2374783A1

5051-EP2377841A1

5051-EP2377848A1

5051-EP2380568A1

MolPort-000-871-957

2-Propanol, 99.9%, PRA grade

2-Propanol, for HPLC, 99.5%

2-Propanol, for HPLC, 99.9%

2-Propanol, for molecular biology, BioReagent, >=99.5%

2-Propanol, SAJ first grade, >=99.0%

11948-EP2270006A1

11948-EP2270011A1

11948-EP2272537A2

11948-EP2275423A1

11948-EP2277866A1

11948-EP2280014A2

11948-EP2281559A1

11948-EP2284148A1

11948-EP2284174A1

11948-EP2287168A2

11948-EP2289509A2

11948-EP2292590A2

11948-EP2292612A2

11948-EP2292622A1

11948-EP2292628A2

11948-EP2295401A2

11948-EP2295409A1

11948-EP2298729A1

11948-EP2298734A2

11948-EP2301534A1

11948-EP2301939A1

11948-EP2305250A1

11948-EP2305652A2

11948-EP2305663A1

11948-EP2305667A2

11948-EP2305682A1

11948-EP2305695A2

11948-EP2305696A2

11948-EP2305697A2

11948-EP2305698A2

11948-EP2308812A2

11948-EP2308873A1

11948-EP2308879A1

11948-EP2311451A1

11948-EP2311824A1

11948-EP2311831A1

11948-EP2316450A1

2-Propanol, UV HPLC gradient, 99.8%

32837-EP2284167A2

32837-EP2284168A2

32837-EP2295411A1

32837-EP2301933A1

32837-EP2308812A2

32837-EP2308855A1

32837-EP2311820A1

32837-EP2311827A1

32837-EP2311850A1

40330-EP2269977A2

40330-EP2269979A1

40330-EP2270003A1

40330-EP2289881A1

40330-EP2289886A1

40330-EP2292222A1

40330-EP2295402A2

40330-EP2295423A1

40330-EP2298761A1

40330-EP2301544A1

40330-EP2305682A1

40330-EP2305684A1

40330-EP2305687A1

40330-EP2308848A1

40330-EP2308867A2

40330-EP2308870A2

40330-EP2308879A1

40330-EP2311830A1

40330-EP2371805A1

40330-EP2380871A1

45166-EP2272813A2

45166-EP2272849A1

45166-EP2289509A2

45166-EP2289879A1

45166-EP2292593A2

45166-EP2292616A1

45166-EP2292619A1

45166-EP2292622A1

45166-EP2298773A1

45166-EP2305250A1

45166-EP2305659A1

45166-EP2311821A1

45166-EP2380873A1

45166-EP2380874A2

51765-EP2270114A1

51765-EP2277866A1

51765-EP2292628A2

51765-EP2308510A1

51765-EP2308867A2

51765-EP2308870A2

51765-EP2311824A1

97840-EP2269992A1

97840-EP2289885A1

97840-EP2289896A1

97840-EP2292608A1

97840-EP2298749A1

97840-EP2305685A1

97840-EP2305686A1

97840-EP2380874A2

Isopropanol or isopropyl alcohol [UN1219] [Flammable liquid]

Oi+/-u>>u (1/4)

Oi+/-u (1/4)

OU+/-u (1/4)

SR-01000944474-1

2-Propanol, electronic grade, 99.999% trace metals basis

2-Propanol, semiconductor grade PURANAL(TM) (Honeywell 17829)

2-Propanol, anhydrous, 99.5% 250ml

2-Propanol, semiconductor grade SLSI PURANAL(TM) (Honeywell 17030)

2-Propanol, semiconductor grade ULSI PURANAL(TM) (Honeywell 17022)

2-Propanol, semiconductor grade VLSI PURANAL(TM) (Honeywell 17604)

2-Propanol, semiconductor grade MOS PURANAL(TM) (Honeywell 17930)

2-Propanol, Vetec(TM) reagent grade, anhydrous, >=99.5%

2-+/-u (1/4)

2-Propanol, >10 - 50% in a non hazardous diluent

2-Propanol, >50 - 72% in a non hazardous diluent

2-Propanol, reag. ISO, UV HPLC spectroscopic, 99.7%

4-01-00-01461 (Beilstein Handbook Reference)

2-Propanol, BioUltra, for molecular biology, >=99.5% (GC)

2-Propanol, >=99.7%, for residue analysis, suitable for 1000 per JIS

2-Propanol, HPLC Plus, for HPLC, GC, and residue analysis, 99.9%

InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H

2-Propanol, p.a., ACS reagent, reag. ISO, 99.8%

2-Propanol, puriss. p.a., ACS reagent, >=99.8% (GC)

2-Propanol, HPLC Plus, for HPLC, GC, and residue analysis, 99.9%, poly coated bottles

2-Propanol, puriss., meets analytical specification of Ph. Eur., BP, USP, >=99.5% (GC)

2-Propanol, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8% (GC)

Microorganism:

Yes

IUPAC name

propan-2-ol

SMILES

CC(C)O

Inchi

InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

Formula

C₃H₈O

PubChem ID

3776

Molweight

60.096

LogP

0.25

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for isopropanol is 8.10X10-6 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that isopropanol 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 86 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 29 days(SRC). Isopropanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Isopropanol is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 45.2 mm Hg at 25 deg C(3). The volatilization of isopropanol from a runoff tank of an industrial wastewater treatment facility was measured; the volatilization rate of isopropanol ranged between 0.64-0.69 mg/sq m-min(4). The evaporation rate of a 1:1 isopropanol:water mixture from a shallow pool was 1.5 kg/sq-m per hour at a wind speed of 4.5 m/s and pool temperature of 20 deg C and an ambient air temperature of 22 deg C(5). Laboratory studies demonstrated that isopropanol will volatilize from water to air in the absence of wind(6).
Literature: (1) Taft RW et al; Nature 313: 384-6 (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. Design Inst Phys Prop Data, Amer Inst Chem Eng New York, NY: Hemisphere Pub Corp 5 Vol (1989) (4) Gholson AR et al; Environ Sci Technol 25: 519-24 (1991) (5) WHO; Environmental Health Criteria 103, 2-Propanol. Geneva, Switzerland: WHO International Program on Chemical Safety. pp. 1-77 (1990) (6) Hedden T et al; Haz Waste Haz Mater 7: 223-37 (1990)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of isopropanol can be estimated to be 1.5(SRC). According to a classification scheme(2), this estimated Koc value suggests that isopropanol is expected to have very high mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
45.4 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

MS-MS Spectrum 9597

MS-MS Spectrum 16269

MS-MS Spectrum 9596

MS-MS Spectrum 4737 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 1219 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 9598

MS-MS Spectrum 4735 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 16270

MS-MS Spectrum 1218 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 4736 - EI-B (JEOL JMS-D-3000) Positive

MS-MS Spectrum 4738 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 16268

MS-MS Spectrum 1217 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

1D-NMR-Links

1D NMR Spectrum 3272 - NEVA 15.09 MHz 13C NMR

1D NMR Spectrum 1573 - Varian 500 MHz 1H NMR

1D NMR Spectrum 2576 - JEOL 90 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	AMI 386	na	breathing zone of a waste collection worker	Wilkins, 1996
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Thermoactinomyces Vulgaris DSM 43016	na	soil	Wilkins, 1996
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Fungi	Penicillium Palitans (commune) (IBT 15899)	n/a	obtained from buildings	Wilkins et al., 2000
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 Rufum	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	AMI 386	Nutrient agar CM3 + 50mg/l actidione	GC/MS
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Thermoactinomyces Vulgaris DSM 43016	Nutrient agar CM3	GC/MS
Fungi	Paecilomyces Variotii Bain	MEA	GC/MS
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Fungi	Penicillium Palitans (commune) (IBT 15899)	medium with glutamin	Cultures were grown at 21-23Â°C for 7 days,VOC-analyse by GC/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 Rufum	n/a	Pressure balanced head-space sampling and GC/TOF-MS

Butan-2-one

Mass-Spectra

Compound Details

Synonymous names

Aethylmethylketon

Ethylmethylcetone

Ethylmethylketon

ethylmethylketone

Methylethylketone

Metiletilchetone

Metyloetyloketon

Methylpropanone

Metiletilcetona

methylacetone

Butanone

ethyl methylketone

ethylmathyl ketone

ethylmethyl ketone

methyl ethylketone

methyl-ethylketone

Methylethyl ketone

methylethyl-ketone

Oxobutane

ZWEHNKRNPOVVGH-UHFFFAOYSA-N

Butanon

Meetco

Methyl acetone

MEK

Ethyl methyl cetone

Ethyl methyl ketone

ethyl-methyl ketone

methyl ethyl cetone

METHYL ETHYL KETONE

methyl-ethyl ketone

methyl-ethyl-ketone

Metyl ethyl ketone

n-butanone

AC1L1MTM

Aethylmethylketon [German]

Ethylmethylcetone [French]

Metiletilcetona [Spanish]

Metiletilchetone [Italian]

Metyloetyloketon [Polish]

2-Butanone

2-Oxobutane

3-Butanone

Butanone 2

Ethylmethylketon [Dutch]

2-butanal

2-butanon

6PT9KLV9IO

C2H5COCH3

Ethyl- a -Chloropropionamide

ethyl(methyl) ketone

Ketone, ethyl methyl

Ketone, methyl ethyl

Methyl Ethyl Ketone Reagent Grade ACS

methyl(ethyl) ketone

2-Butanone, analytical standard

UNII-6PT9KLV9IO

2 -butanone

2- butanone

AC1Q2S03

AC1Q2S04

Acetone, methyl-

Butan-2-one

butane-2-one

Ethyl methyl ketone or methyl ethyl ketone

HSDB 99

KSC377S9D

CHEMBL15849

Methyl ethyl ketone, ACS reagent

UN1193

ASTM-D740

CTK2H7991

E0140

HMDB00474

Ethyl methyl cetone [French]

Methyl Ethyl Ketone, pharmaceutical secondary standard; traceable to USP

RP18311

2-Butanone, HPLC Grade

C02845

CCRIS 2051

RCRA waste number U159

ZINC901514

BBL011450

Butanone 2 [French]

DTXSID3021516

LS-1761

OR034250

OR129517

OR129518

OR192028

OR225680

OR280101

STL146562

UN 1193

ZB015288

A839534

CHEBI:28398

DSSTox_CID_1516

Methyl Ethyl Ketone - Mil Spec

AN-42129

BP-30009

CJ-04546

DSSTox_GSID_21516

BB_SC-6989

BUTYL, 3-OXO-

Caswell No. 569

DSSTox_RID_76193

LMFA12000043

Methyl ethyl ketone, United States Pharmacopeia (USP) Reference Standard

MFCD00011648

ZINC00901514

AI3-07540

KB-169162

RTR-025185

TR-025185

AKOS000118991

EPA Pesticide Chemical Code 044103

ghl.PD_Mitscher_leg0.417

I14-4164

RCRA waste no. U159

FEMA No. 2170

FT-0628728

FT-0634386

78-93-3

2-Butanone, technical grade, 99%

Tox21_200041

2-Butanone, LR, >=99%

CAS-78-93-3

PROPYL, 1-METHYL-2-OXO-

MCULE-8276670748

NCGC00090973-01

NCGC00090973-02

NCGC00257595-01

2-Butanone, 97% 1L

2-Butanone, ReagentPlus(R), >=99%

EINECS 201-159-0

2-Butanone, natural, >=99%, FG

AI3-07540 (USDA)

135311-02-3

2-Butanone, ACS reagent, >=99.0%

2-Butanone, AR, >=99.5%

2-Butanone, for HPLC, >=99.7%

2-Butanone, JIS special grade, >=99.0%

5793-EP2270114A1

5793-EP2280005A1

5793-EP2281817A1

5793-EP2289879A1

5793-EP2289884A1

5793-EP2289897A1

5793-EP2292601A1

5793-EP2292602A1

5793-EP2293650A1

5793-EP2298739A1

5793-EP2298746A1

5793-EP2298771A2

5793-EP2298772A1

5793-EP2301922A1

5793-EP2305658A1

5793-EP2305667A2

5793-EP2308839A1

5793-EP2371805A1

MolPort-001-783-785

2-Butanone, SAJ first grade, >=99.0%

15136-EP2270004A1

15136-EP2270114A1

15136-EP2272813A2

15136-EP2272817A1

15136-EP2272832A1

15136-EP2272841A1

15136-EP2275395A2

15136-EP2275401A1

15136-EP2277874A1

15136-EP2289879A1

15136-EP2289893A1

15136-EP2295407A1

15136-EP2295425A1

15136-EP2295426A1

15136-EP2295427A1

15136-EP2298735A1

15136-EP2298736A1

15136-EP2298761A1

15136-EP2305642A2

15136-EP2305652A2

15136-EP2305687A1

15136-EP2308864A1

15136-EP2308877A1

15136-EP2311830A1

15136-EP2314590A1

15136-EP2316832A1

15136-EP2316833A1

15136-EP2371808A1

15136-EP2371831A1

15136-EP2374454A1

15136-EP2377842A1

15249-EP2270000A1

15249-EP2281810A1

15249-EP2286811A1

15249-EP2289897A1

15249-EP2298735A1

15249-EP2305647A1

15249-EP2305688A1

15249-EP2311830A1

15249-EP2316832A1

15249-EP2316833A1

18726-EP2289879A1

18726-EP2314576A1

23079-EP2275424A1

23079-EP2311832A1

23079-EP2311833A1

23079-EP2314591A1

26070-EP2269986A1

26070-EP2269995A1

26070-EP2270000A1

26070-EP2270009A1

26070-EP2270113A1

26070-EP2272822A1

26070-EP2272827A1

26070-EP2272832A1

26070-EP2272849A1

26070-EP2272935A1

26070-EP2274983A1

26070-EP2275407A1

26070-EP2275411A2

26070-EP2275423A1

26070-EP2275469A1

26070-EP2277866A1

26070-EP2277878A1

26070-EP2281812A1

26070-EP2281821A1

26070-EP2284146A2

26070-EP2284147A2

26070-EP2284149A1

26070-EP2284165A1

26070-EP2284174A1

26070-EP2286811A1

26070-EP2287154A1

26070-EP2287940A1

26070-EP2289868A1

26070-EP2289879A1

26070-EP2289885A1

26070-EP2289965A1

26070-EP2292592A1

26070-EP2292593A2

26070-EP2292597A1

26070-EP2292609A1

26070-EP2295423A1

26070-EP2295430A2

26070-EP2295431A2

26070-EP2295438A1

26070-EP2298729A1

26070-EP2298753A1

26070-EP2298763A1

26070-EP2298767A1

26070-EP2298828A1

26070-EP2299326A1

26070-EP2301918A1

26070-EP2301920A1

26070-EP2301924A1

26070-EP2301983A1

26070-EP2302003A1

26070-EP2305636A1

26070-EP2305642A2

26070-EP2305649A1

26070-EP2305650A1

26070-EP2305667A2

26070-EP2305676A1

26070-EP2305685A1

26070-EP2305686A1

26070-EP2308510A1

26070-EP2308562A2

26070-EP2308828A2

26070-EP2308838A1

26070-EP2308857A1

26070-EP2308858A1

26070-EP2308865A1

26070-EP2308926A1

26070-EP2309564A1

26070-EP2309584A1

26070-EP2311801A1

26070-EP2311802A1

26070-EP2311803A1

26070-EP2311815A1

26070-EP2311816A1

26070-EP2311817A1

26070-EP2314558A1

26070-EP2314577A1

26070-EP2314587A1

26070-EP2371797A1

26070-EP2371798A1

26070-EP2371800A1

26070-EP2371804A1

26070-EP2371808A1

26070-EP2371811A2

26070-EP2371814A1

26070-EP2374533A1

26070-EP2374538A1

26070-EP2374895A1

26070-EP2377845A1

26070-EP2380568A1

26070-EP2380873A1

28325-EP2270000A1

28325-EP2270008A1

28325-EP2275102A1

28325-EP2275423A1

28325-EP2277877A1

28325-EP2289879A1

28325-EP2289885A1

28325-EP2289897A1

28325-EP2292593A2

28325-EP2292617A1

28325-EP2298768A1

28325-EP2307364A1

28325-EP2308861A1

28325-EP2308865A1

28325-EP2310373A1

28325-EP2311808A1

28325-EP2311829A1

28325-EP2311840A1

28325-EP2314577A1

28325-EP2371797A1

28325-EP2371798A1

28325-EP2371800A1

28325-EP2371804A1

28325-EP2371808A1

89669-EP2277868A1

89669-EP2277869A1

89669-EP2277870A1

89669-EP2281861A2

89669-EP2292608A1

89669-EP2305033A1

113739-EP2270000A1

113739-EP2272843A1

113739-EP2272849A1

113739-EP2281817A1

113739-EP2284169A1

113739-EP2287161A1

113739-EP2287162A1

113739-EP2289877A1

113739-EP2292618A1

113739-EP2295406A1

113739-EP2298772A1

138199-EP2292592A1

138199-EP2292595A1

2-Butanone, >=99.5%, FCC, FG

2-Butanone, puriss., >=99% (GC)

Ethyl methyl ketone or methyl ethyl ketone [UN1193] [Flammable liquid]

2-Butanone, HPLC grade, for HPLC, >=99.5%

Ethyl methyl ketone or methyl ethyl ketone [UN1193] [Flammable liquid]

InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H

2-Butanone solution, certified reference material, 2000 mug/mL in methanol: water (9:1)

2-Butanone, 5000 mug/mL in methanol: water (9:1), analytical standard

2-Butanone, puriss., ACS reagent, reag. Ph. Eur., 99.5%

2-Butanone, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.5% (GC)

Microorganism:

Yes

IUPAC name

butan-2-one

SMILES

CCC(=O)C

Inchi

InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3

Formula

CH₃COCH₂CH₃

PubChem ID

6569

Molweight

72.107

LogP

0.81

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones

mVOC Specific Details

Volatilization

The Henry's Law constant for methyl ethyl ketone is 4.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that methyl ethyl ketone 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 18 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 8.2 days(SRC). Methyl ethyl ketone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl ethyl ketone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 90.6 mm Hg(3). The volatilization half-life of methyl ethyl ketone from silt and sandy loams was measured as 4.9 days(4).
Literature: (1) Ji C, Evans EM; Environ Toxicol Chem 26(2): 231-236 (2007) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995) (4) Anderson TA et al; J Environ Qual 20: 420-24 (1991)

Soil Adsorption

Measured Koc values of 29 and 34 were obtained for methyl ethyl ketone in a silt loam and sandy loam soil respectively(1). A measured Koc value of 3.55 has also been reported(2). According to a classification scheme(3), these Koc values suggest that methyl ethyl ketone is expected to have very high mobility in soil(SRC).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-58 (1992) (2) ATSDR; Toxicological Profile for 2-Butanone. Atlanta, GA: Agency for Toxic Substances and Disease Registry, US Public Health Service (1992). Available from, as of Dec 8, 2014: http://www.atsdr.cdc.gov/toxprofiles/index.asp (3) Swann RL et al; Res Rev 85: 23 (1983)

Vapor Pressure

Pressure	Reference
90.6 mm Hg at 25 deg C	Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995)

MS-Links

MS-MS Spectrum 4086 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 19963

MS-MS Spectrum 694 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 19962

MS-MS Spectrum 692 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 4088 - EI-B (HITACHI M-80) Positive

MS-MS Spectrum 22254

MS-MS Spectrum 20703

MS-MS Spectrum 19961

MS-MS Spectrum 4087 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 20702

MS-MS Spectrum 693 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

1D-NMR-Links

1D NMR Spectrum 2643 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 1387 - Varian 500 MHz 1H NMR

1D NMR Spectrum 3330 - NEVA 15.09 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	AMI 386	na	breathing zone of a waste collection worker	Wilkins, 1996
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Cereus YMF3Â·00019	na	na	Su et al., 2016
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Brevibacterium Epidermidis YMF3Â·00155	na	na	Su et al., 2016
Bacteria	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Coagulase Negative Staphylococci		milk of cows	Hettinga et al 2010
Bacteria	Escherichia Coli		National collection of type cultures (NCTC) UK	Tait et al., 2014
Bacteria	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
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	Lactobacillus Sakei CIRM467T	na	Sake starter	PogaÄiÄ‡ et al., 2016
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Bacteria	Proteus Penneri YMF3Â·00016	na	na	Su et al., 2016
Bacteria	Proteus Vulgaris Sp.	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	na	na	Su et al., 2016
Bacteria	Saccharomonospora Rectivirgula DSM 43113	na	soil	Wilkins, 1996
Bacteria	Saccharomonospora Viridis DSM 43017	na	soil	Wilkins, 1996
Bacteria	Salmonella Enterica	n/a		Bunge et al., 2008
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Staphylococcus Aureus		milk of cows	Hettinga et al 2010
Bacteria	Streptococcus Dysgalactiae		milk of cows	Hettinga et al 2010
Bacteria	Streptococcus Uberis		milk of cows	Hettinga et al 2010
Bacteria	Thermoactinomyces Vulgaris DSM 43016	na	soil	Wilkins, 1996
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Fungi	Candida Tropicalis	n/a		Bunge et al., 2008
Fungi	Muscodor Crispans	n/a		Mitchell et al., 2010
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	Phialophora Fastigiata Conant	na	na	Sunesson et al., 1995
Fungi	Phoma Sp.	n/a		Strobel et al., 2014
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 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	Tuber Uncinatum	n/a	France, Italy, Switzerland, the UK, Austria, Romania, and Hungary	Splivallo et al., 2012
Bacteria	Achromobacter Xylosoxidans AF411019	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Arthrobacter Nicotianae JQ071518	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2017
Bacteria	Wautersiella Falsenii AM238687	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Cyanobacteria	As part of a multicomponent odour it is also an attractant for the freshwater nematode Bursilla monhystera.		Schulz and Dickschat, 2007
Bacteria	Pseudomonas Perolens ATCC 10757	na	sterile fish muscle (Sebastes melanops)	Miller et al., 1973
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 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 Melanosporum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Mesentericum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Panniferum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	AMI 386	Nutrient agar CM3 + 50mg/l actidione	GC/MS
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Cereus YMF3Â·00019	LB medium	SPME-GC/MS	No
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Brevibacterium Epidermidis YMF3Â·00155	LB medium	SPME-GC/MS	No
Bacteria	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Coagulase Negative Staphylococci		GCMS DSQ	no
Bacteria	Escherichia Coli	milk samples	GC-MS(BPX-5)	no
Bacteria	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
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	Lactobacillus Sakei CIRM467T	curd-based broth medium	GC/MS	Yes
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Proteus Penneri YMF3Â·00016	LB medium	SPME-GC/MS	No
Bacteria	Proteus Vulgaris Sp.	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	LB medium	SPME-GC/MS	No
Bacteria	Saccharomonospora Rectivirgula DSM 43113	Nutrient agar CM3	GC/MS
Bacteria	Saccharomonospora Viridis DSM 43017	Nutrient agar CM3	GC/MS
Bacteria	Salmonella Enterica	n/a	n/a
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Staphylococcus Aureus		GCMS DSQ	no
Bacteria	Streptococcus Dysgalactiae		GCMS DSQ	no
Bacteria	Streptococcus Uberis		GCMS DSQ	no
Bacteria	Thermoactinomyces Vulgaris DSM 43016	Nutrient agar CM3	GC/MS
Bacteria	Thermomonospora Fusca DSM 43792	Nutrient agar CM3	GC/MS
Fungi	Candida Tropicalis	n/a	n/a
Fungi	Muscodor Crispans	potato dextrose agar	SPME-GC-MS
Fungi	Paecilomyces Variotii Bain	DG18	GC/MS
Fungi	Penicillium Commune Pitt	DG18	GC/MS
Fungi	Phialophora Fastigiata Conant	DG18	GC/MS
Fungi	Phoma Sp.	n/a	Solid phase microextraction (SPME)
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Fungi	Trichodema Pseudokoningii	Low medium	GC/MS
Fungi	Trichodema Viride	Malt extract/Low medium	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	Tuber Uncinatum	n/a	SPME-GC-MS
Bacteria	Achromobacter Xylosoxidans AF411019	LB liquid	SPME-GC/MS
Bacteria	Arthrobacter Nicotianae JQ071518	LB liquid	SPME-GC/MS
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria	Wautersiella Falsenii AM238687	LB liquid	SPME-GC/MS
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Pseudomonas Perolens ATCC 10757	Trypticase soil agar (BBL)	GC/MS
Fungi	Tuber Aestivum	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 Melanosporum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Panniferum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

1,2-xylene

Mass-Spectra

Compound Details

Synonymous names

ortho-dimethylbenzene

orthoxylene

CTQNGGLPUBDAKN-UHFFFAOYSA-N

o-Dimethylbenzene

dimethyl-benzene

o-Methyltoluene

Ortho-Xylene

OXE

Xylenes ACS

2-Methyltoluene

o-Xylenes

AC1L1OBD

O-XYLENE

o-Xylene, Spectrophotometric Grade

o-Xylol

Xylene mixture of isomers

2-Xylene

m,p-Xylene

o-Xylene, analytical standard

1,2-Dimethylbenzene

1,2-Dimethylbenzol

Benzene, dimethyl-, chloromethylated

188l

KSC174O2H

Xylene, o-isomer

CHEMBL45005

Benzene, o-dimethyl-

CCRIS 905

CTK0H4723

HSDB 134

o-Xylene, HPLC Grade

S0650

1,2-Xylene

3,4-Xylene

ACMC-209rz0

BENZENE,1,2-DIMETHYL

NSC60920

o-Xylene, secondary standard traceable to NIST

Xylene, o-

bmse000526

C07212

Z2474E14QP

ZINC968282

DTXSID3021807

LS-1976

OR000301

OR245567

OR248479

OR380402

OR380403

SBB040816

STL264206

ZB015548

CHEBI:28063

DSSTox_CID_1807

o-XYLENE- D10

UNII-Z2474E14QP

AN-24318

AN-49093

ANW-40522

DSSTox_GSID_21807

METHYL,(2-METHYLPHENYL)-

NSC 60920

NSC-60920

o-Xylene, spectrophotometric grade, 98%

BDBM50008560

DSSTox_RID_76340

MFCD00008519

O-XYLENE-ALPHA,ALPHA,ALPHA,ALPHA',ALPHA',ALPHA'-D6

WLN: 1R B1

ZINC00968282

AI3-08197

RTR-033017

ST50214390

TR-004510

TR-033017

AKOS000269058

I01-4412

I01-8965

o-Xylene, anhydrous, 97%

Benzene, 1,2-dimethyl-

FT-0645147

FT-0688168

95-47-6

o-Xylene, for synthesis, 98%

Tox21_200658

F1908-0112

CAS-95-47-6

o-Xylene, for HPLC, 98%

MCULE-2208963094

NCGC00091662-01

NCGC00091662-02

NCGC00091662-03

NCGC00258212-01

EINECS 202-422-2

o-Xylene, reagent grade, >=98.0%

68411-84-7

849-EP2269975A2

849-EP2269977A2

849-EP2269986A1

849-EP2269988A2

849-EP2269989A1

849-EP2269990A1

849-EP2269993A1

849-EP2269997A2

849-EP2270113A1

849-EP2270114A1

849-EP2272516A2

849-EP2272537A2

849-EP2272813A2

849-EP2272822A1

849-EP2272830A1

849-EP2272832A1

849-EP2272841A1

849-EP2272849A1

849-EP2272935A1

849-EP2274983A1

849-EP2275105A1

849-EP2275395A2

849-EP2275403A1

849-EP2275404A1

849-EP2275407A1

849-EP2275409A1

849-EP2275410A1

849-EP2275411A2

849-EP2275414A1

849-EP2275415A2

849-EP2275427A1

849-EP2275469A1

849-EP2277848A1

849-EP2277858A1

849-EP2277865A1

849-EP2277871A1

849-EP2277878A1

849-EP2279750A1

849-EP2280000A1

849-EP2280001A1

849-EP2280005A1

849-EP2280009A1

849-EP2280011A1

849-EP2281810A1

849-EP2281812A1

849-EP2281816A1

849-EP2281818A1

849-EP2281821A1

849-EP2284159A1

849-EP2284160A1

849-EP2284165A1

849-EP2284174A1

849-EP2284920A1

849-EP2286811A1

849-EP2287141A1

849-EP2287152A2

849-EP2287159A1

849-EP2287167A1

849-EP2287940A1

849-EP2289509A2

849-EP2289868A1

849-EP2289876A1

849-EP2289884A1

849-EP2289887A2

849-EP2289888A2

849-EP2289896A1

849-EP2289965A1

849-EP2292227A2

849-EP2292586A2

849-EP2292592A1

849-EP2292593A2

849-EP2292597A1

849-EP2292599A1

849-EP2292606A1

849-EP2292609A1

849-EP2292612A2

849-EP2292624A1

849-EP2295406A1

849-EP2295409A1

849-EP2295412A1

849-EP2295413A1

849-EP2295414A1

849-EP2295421A1

849-EP2295425A1

849-EP2295426A1

849-EP2295427A1

849-EP2295433A2

849-EP2295437A1

849-EP2295438A1

849-EP2298731A1

849-EP2298744A2

849-EP2298747A1

849-EP2298750A1

849-EP2298756A1

849-EP2298763A1

849-EP2298766A1

849-EP2298767A1

849-EP2298768A1

849-EP2298770A1

849-EP2298775A1

849-EP2298777A2

849-EP2298828A1

849-EP2301922A1

849-EP2301924A1

849-EP2301925A1

849-EP2301928A1

849-EP2301934A1

849-EP2301936A1

849-EP2301983A1

849-EP2305625A1

849-EP2305640A2

849-EP2305641A1

849-EP2305642A2

849-EP2305649A1

849-EP2305651A1

849-EP2305655A2

849-EP2305658A1

849-EP2305667A2

849-EP2305668A1

849-EP2305672A1

849-EP2305676A1

849-EP2305677A1

849-EP2305685A1

849-EP2305686A1

849-EP2308471A1

849-EP2308562A2

849-EP2308838A1

849-EP2308840A1

849-EP2308844A2

849-EP2308845A2

849-EP2308846A2

849-EP2308849A1

849-EP2308850A1

849-EP2308853A1

849-EP2308854A1

849-EP2308857A1

849-EP2308858A1

849-EP2308869A1

849-EP2308877A1

849-EP2308926A1

849-EP2309564A1

849-EP2311801A1

849-EP2311802A1

849-EP2311803A1

849-EP2311804A2

849-EP2311808A1

849-EP2311810A1

849-EP2311813A1

849-EP2311815A1

849-EP2311816A1

849-EP2311817A1

849-EP2311826A2

849-EP2311829A1

849-EP2311830A1

849-EP2314558A1

849-EP2314579A1

849-EP2314583A1

849-EP2314584A1

849-EP2314586A1

849-EP2314587A1

849-EP2315502A1

849-EP2316832A1

849-EP2316833A1

849-EP2316836A1

849-EP2371795A1

849-EP2371797A1

849-EP2371798A1

849-EP2371800A1

849-EP2371804A1

849-EP2371805A1

849-EP2371810A1

849-EP2371814A1

849-EP2371831A1

849-EP2374783A1

849-EP2374895A1

849-EP2377841A1

849-EP2377845A1

849-EP2377847A1

849-EP2380568A1

849-EP2380873A1

o-Xylene, 99% 100ml

o-Xylene, SAJ special grade, >=98.5%

MolPort-016-899-217

o-Xylene [UN1307] [Flammable liquid]

15074-EP2272813A2

15074-EP2275395A2

15074-EP2316832A1

15074-EP2316833A1

15074-EP2380867A1

15075-EP2272813A2

15075-EP2275395A2

15075-EP2316832A1

15075-EP2316833A1

28308-EP2272813A2

28308-EP2275395A2

28308-EP2280005A1

28308-EP2289884A1

28308-EP2298738A1

28308-EP2305625A1

28308-EP2309584A1

28308-EP2314577A1

28308-EP2371831A1

28308-EP2380568A1

77824-EP2272846A1

77824-EP2275422A1

77824-EP2277868A1

77824-EP2277869A1

77824-EP2277870A1

77824-EP2292608A1

77824-EP2295436A1

77824-EP2298076A1

77824-EP2298077A1

77824-EP2298749A1

77824-EP2298762A2

77824-EP2298769A1

77824-EP2301353A1

77824-EP2305031A1

77824-EP2305034A1

77824-EP2305035A1

77824-EP2308866A1

77824-EP2371823A1

77824-EP2374791A1

o-Xylene [UN1307] [Flammable liquid]

o-Xylene, puriss. p.a., >=99.0% (GC)

InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H

Microorganism:

Yes

IUPAC name

1,2-xylene

SMILES

CC1=CC=CC=C1C

Inchi

InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3

Formula

C₆H₄(CH₃)₂

PubChem ID

7237

Molweight

106.168

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids alkylbenzenes

mVOC Specific Details

Volatilization

The Henry's Law constant for 2-xylene has been measured as 5.18X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 2-xylene 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 3.2 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.1 days(SRC). 2-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 6.65 mm Hg at 25 deg C(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 18: 1111-230 (1982) (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. Design Institute for Physical Property Data, American Institute of Chemical Engineers. New York, NY: Hemisphere Pub Corp (1996)

Soil Adsorption

Koc values measured for 2-xylene in various soils (% organic matter) were 24 in Wendover silty clay (16.2%), 26 in Vaudreil sand loam (10.0%), 68 in St. Thomas sand (3.1%), and 138 in Grimsby silt loam (1.0%)(1). Batch adsorption tests, using three solid sandy aquifer materials gave a Koc of 129(2). The Koc for 2-xylene in surface sediments collected from the central Tamar estuary in the UK was 25.4(3). The Koc values for 2-xylene in two river sediments (% organic matter 6.5-16.9 wt%) was 209 and 251, respectively(4). According to a classification scheme(5), these measured Koc values suggests that 2-xylene is expected to have very high to moderate mobility in soil. Using OECD Guideline 121 (estimating Koc via HPLC), the Koc of 2-xylene was estimated to be 537(6). Concentration enhancement has been observed for 2-xylene in a dune-infiltration project on the Rhine River(7); however, no 2-xylene reached groundwater under a rapid infiltration site(8). The log Koc for 2-xylene in coal sediment (% organic matter 52 wt%) was 2.40(4).
Literature: (1) Nathwani JS, Phillip CR; Chemosphere 6: 157-62 (1977) (2) Abdul AS, Gibson TL, Rai DN; S Haz Waste Haz Mat 4: 211-22 (1987) (3) Vowles PD, Mantoura RFC; Chemosphere 16: 109-16 (1987) (4) Kopinke FD et al; Environ Sci Technol 29: 941-50 (1995) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) ECHA; Search for Chemicals. o-Xylene (CAS 95-47-6) Registered Substances Dossier. European Chemical Agency. Available from, as of June 20, 2015: http://echa.europa.eu/ (7) Piet GJ et al; Quality of groundwater. Van Dwjvenbooden W et al, eds; Studies in Environ Sci 17: 557-64 (1981) (8) Tomson MB et al; Water Res 15: 1109-16 (1981)

Vapor Pressure

Pressure	Reference
6.65 mm Hg at 25 deg C /extrapolated/	Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. New York, NY: Hemisphere Pub Corp (1996)

MS-Links

MS-MS Spectrum 118772

MS-MS Spectrum 62106

MS-MS Spectrum 62108

MS-MS Spectrum 118770

MS-MS Spectrum 118771

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Bacteria	Carnobacterium Divergens 9P	n/a		Ercolini et al., 2009
Bacteria	Pseudomonas Fragi 25P	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Serratia Spp. B675	n/a	n/a
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Fungi	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi	Paecilomyces Variotii Bain	DG18,MEA	GC/MS
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a

1,4-xylene

Mass-Spectra

Compound Details

Synonymous names

paraxylene

Scintillar

p-Dimethylbenzene

URLKBWYHVLBVBO-UHFFFAOYSA-N

Chromar

Dimethylbenzene,coking by-products

p-Methyltoluene

Solvent xylene

Para-Xylene

PXY

4-Methyltoluene

p-Xylenes

AC1L1PLL

AC1Q2QRE

P-XYLENE

p-Xylol

ACMC-1BROJ

Xylene,coking b

4-Xylene

p-Xylene, analytical standard

ScintiLene™ Cocktail

1,4-Dimethylbenzene

1,4-Dimethylbenzol

187l

KSC175S8L

Xylene, p-isomer

CHEMBL31561

6WAC1O477V

Benzene, p-dimethyl-

CCRIS 910

CTK0H5985

HSDB 136

S0649

1,4-dimethyl benzene

1,4-Xylene

AS00254

BENZENE,1,4-DIMETHYL

LS-397

NSC72419

RL01514

RP18866

Xylene, p-

A18069

bmse000834

C06756

LTBB002309

p-Xylene-13C8

p-Xylene, pharmaceutical secondary standard; traceable to USP

UNII-6WAC1O477V

ZINC968254

DTXSID2021868

OR000302

OR198617

OR198618

OR245569

OR271024

STL264212

ZB015532

CHEBI:27417

DSSTox_CID_1868

p-XYLENE- D10

AN-22433

ANW-15345

CJ-04643

DSSTox_GSID_21868

LABOTEST-BB LTBB002309

METHYL,(4-METHYLPHENYL)-

NSC 72419

NSC-72419

SC-65191

SC-79143

TRA0007876

Aromatic hydrocarbons, C8, o-xylene-lean

BDBM50008567

DSSTox_RID_76374

MFCD00008556

WLN: 1R D1

ZINC00968254

AI3-52255

p-Xylene, anhydrous, >=99%

TC-104090

TR-001252

AKOS000121124

I01-9720

J-001588

J-524068

1,4-Dimethylcyclohexane, mixture of cis and trans

Benzene, 1,4-dimethyl-

FT-0689271

p-Xylene, for synthesis, 99%

Tox21_201113

106-42-3

F0001-0120

p-Xylene, for HPLC, >=99%

Benzene, 1,4-dimethyl-, oxidized

MCULE-3769448716

NCGC00091661-01

NCGC00091661-02

NCGC00258665-01

p-Xylene, ReagentPlus(R), 99%

CAS-106-42-3

EINECS 203-396-5

68411-39-2

68650-36-2

p-Xylene, 99% 100ml

p-Xylene, SAJ special grade, >=99.0%

MolPort-001-783-900

p-Xylene, SAJ first grade, >=99.0%

p-Xylene [UN1307] [Flammable liquid]

28306-EP2270003A1

28306-EP2277867A2

28306-EP2280003A2

28306-EP2289896A1

28306-EP2301918A1

28306-EP2305825A1

28306-EP2309584A1

28306-EP2314577A1

28306-EP2380568A1

p-Xylene [UN1307] [Flammable liquid]

p-Xylene, purum, >=98.0% (GC)

p-Xylene, puriss. p.a., >=99.0% (GC)

InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H

Microorganism:

Yes

IUPAC name

1,4-xylene

SMILES

CC1=CC=C(C=C1)C

Inchi

InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3

Formula

C₆H₄(CH₃)₂

PubChem ID

7809

Molweight

106.168

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids alkylbenzenes

mVOC Specific Details

Volatilization

The Henry's Law constant for 4-xylene is measured as 6.90X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 4-xylene 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 3.1 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.1 days(SRC). 4-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 4-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.84 mm Hg(3).
Literature: (1) Foster P et al; Fresen Environ Bull 3: 318-323 (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)

Soil Adsorption

Koc values of 246 and 540 have been measured for 4-xylene in silt and sandy loam soils respectively(1). A Koc value of 204 was measured for 4-xylene using sandy aquifer materials(2). A median experimental Koc value of 295 has also been reported(3). According to a classification scheme(4), these Koc values suggest that 4-xylene is expected to have moderate to low mobility in soil. A soil leaching column study estimated a 4-xylene Koc of 331 using a chromatographic methodology(5). Another soil column leaching study estimated a Koc range of 118-298 based on HPLC measurement(6).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-558 (1992) (2) Abdul AS et al; Hazard Waste & Hazard Mater 4: 211-22 (1987) (3) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supporting information) (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Xu F et al; J Environ Qual 30: 1618-1623 (2001) (6) ECHA; Search for Chemicals. p-Xylene (CAS 106-42-3) Registered Substances Dossier. European Chemical Agency; Available from, as of June 27, 2016: http://echa.europa.eu/

Vapor Pressure

Pressure	Reference
8.84 mm Hg at 25 deg C	Chao J et al; J Phys Chem Ref Data 12: 1033-66 (1983)

MS-Links

MS-MS Spectrum 118341

MS-MS Spectrum 61751

MS-MS Spectrum 118343

MS-MS Spectrum 118342

MS-MS Spectrum 61750

MS-MS Spectrum 61749

1D-NMR-Links

1D NMR Spectrum 2088 - JEOL 300 MHz 1H NMR

1D NMR Spectrum 2782 - Varian 25.16 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Bacteria	Azospirillum Brasilense Cd	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Bacteria	Bacillus Pumilus ES4	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Escherichia Coli DH5a	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Burkholderia Tropica MTo431	n/a		Tenorio-Salgado et al., 2013
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 Bain	na	compost, soils, food products	Sunesson et al., 1995
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Bacteria	Carnobacterium Divergens 9P	n/a		Ercolini et al., 2009
Bacteria	Pseudomonas Fragi 25P	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Bacteria	Azospirillum Brasilense Cd	TSA	SPME-GC	no
Bacteria	Bacillus Pumilus ES4	TSA	SPME-GC	no
Bacteria	Escherichia Coli DH5a	TSA	SPME-GC	no
Bacteria	Burkholderia Tropica MTo431	Potato dextrose agar	Headspace trapping/ GC-MS
Fungi	Fusarium Graminearum 15AcDON	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON 1001ta	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON ZFR 29	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_4	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1002t	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 11791	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1509	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 8046	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL38369	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL6394	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 15	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 37	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 51	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV 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 Bain	DG18,MEA	GC/MS
Fungi	Trichodema Pseudokoningii	Malt extract	GC/MS
Bacteria	Carnobacterium Divergens 9P	n/a	n/a
Bacteria	Pseudomonas Fragi 25P	n/a	n/a
Bacteria	Serratia Proteamaculans 42M	n/a	n/a

2-methylbutan-1-ol

Mass-Spectra

Compound Details

Synonymous names

QPRQEDXDYOZYLA-UHFFFAOYSA-N

sec-Butylcarbinol

DL-sec-Butylcarbinol

2-Methylbutanol

Primary active amyl alcohol

Active amyl alcohol

Active primary amyl alcohol

AC1L1RKY

2-Methylbutyl alcohol

dl-sec-Butyl carbinol

2-methyl butanol

2-methyl-butanol

ACMC-1AU5T

KSC174S1N

AC1Q2S95

Nat.L-2-Methylbutanol

3-Methyl iso-butanol

7337AF

NSC8431

2-Methyl-n-butanol

CTK0H4916

M0175

RP18502

CHEMBL451923

ACMC-209de6

NE10348

2-Methylbutan-1-ol

HSDB 5626

CH3CH2CH(CH3)CH2OH

CCRIS 8805

2-METHYL-1-BUTANOL

2-Methyl butanol-1

LTBB003178

OR299404

NSC-8431

DTXSID5027069

NSC 8431

OR035255

Jsp002256

DSSTox_CID_7069

Butanol, 2-methyl-

CHEBI:48945

(-)2-methylbutanol

DSSTox_GSID_27069

AN-23135

L-2-Methyl-1-butanol

LS-46573

DL-2-Methyl-1-butanol

D-2-METHYL-1-BUTANOL

ANW-42009

TRA0021730

AN-19734

SC-94933

SC-08990

2-Methyl-1-butanol, analytical standard

Methyl-2-butan-1-ol

DSSTox_RID_78299

LMFA05000104

2-Methyl-Butan-1-Ol

MFCD00004743

DB-003288

TR-004975

RTR-004975

AI3-24190

J-510045

AKOS009159118

(+)-2-methylbutanol

FT-0691797

FT-0612896

BRN 1718810

DL-2-METHYL-1-BUTANOL, PRACT

I14-16605

1-Butanol, 2-methyl-

WLN: Q1Y2 & 1

Tox21_303200

Tox21_201558

F0001-0469

137-32-6

2-Methyl-1-butanol, >=99%

3B1-001142

NCGC00259107-01

MCULE-6521026296

NCGC00249069-01

( inverted exclamation markA)-2-Methyl-1-butanol

NCGC00256976-01

CAS-137-32-6

EINECS 205-289-9

EINECS 252-163-4

34713-94-5

(1)-2-Methylbutan-1-ol

2-Methyl-1-butanol, >=99%, FG

MolPort-001-783-235

2-Methyl-1-butanol, natural, 99%, FG

(+/-)-2-Methyl-1-butanol

4-01-00-01666 (Beilstein Handbook Reference)

(+/-)-2-Methyl-1-butanol, >=98.0% (GC)

Microorganism:

Yes

IUPAC name

2-methylbutan-1-ol

SMILES

CCC(C)CO

Inchi

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

Formula

CH₃CH₂CH(CH₃)CH₂OH

PubChem ID

8723

Molweight

88.15

LogP

1.17

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols

mVOC Specific Details

Volatilization

2-Methyl-1-butanol has an experimentally measured Henry's Law constant of 1.41X10-5 atm-cu m/mole at 25 deg C(1). This value of Henry's Law constant indicates that volatilization from environmental waters is slow, but may be significant from shallow rivers(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec) can be estimated to be about 61 hr(2,SRC). Volatilization half-life from an model environmental pond can be estimated to be about 28 days(3,SRC).
Literature: (1) Hine J, Mookerjee PK; J Org Chem 40: 292-8 (1975) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill pp. 15-15 to 15-29 (1982) (3) US EPA; EXAMS II Computer Simulation (1987)

Soil Adsorption

Based upon a water solubility of 30,000 mg/l at 25 deg C(1), the Koc for 2-methyl-1-butanol can be estimated to be 15 from a regression-derived equation(2,SRC). Based upon a measured log Kow of 1.29(3), the Koc for 2-methyl-1-butanol can be estimated to be 120 from a regression-derived equation(2,SRC). These BCF values suggest that 2-methyl-1-butanol has high to very high soil mobility(4).
Literature: (1) Barton AFM; Alcohols With Water. International Union of Pure and Applied Chemistry. Solubility Data Series. Vol 15 (1984) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill p. 4-9 (1982) (3) Valvani SC et al; J Pharm Sci 70: 502-7 (1981) (4) Swann RL et al; Res Rev 85: 23 (1983)

Vapor Pressure

Pressure	Reference
3.13 mm Hg at 25 deg C	Daubert TE; Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation, NY: Hemisphere Pub Corp (1989)

MS-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 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	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Bacteria	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Clostridium Difficile		outbreak 2006 UK	Rees et al 2016
Bacteria	Enterobacter Cloacae SM 639	na	ubiquitary,intestinal	Schoeller et al., 1997
Bacteria	Escherichia Coli	n/a		Bunge et al., 2008
Bacteria	Escherichia Coli ATCC15547		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2015
Bacteria	Paenibacillus Polymyxa Sb3-1		collection TU Graz	Rybakova et al. 2017
Bacteria	Salmonella Enterica	n/a		Bunge et al., 2008
Bacteria	Shigella Flexneri	n/a		Bunge et al., 2008
Bacteria	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
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	Alternaria Alternata(Fr.)Keissler (DSMZ 62006) Coculture With Fusarium Oxysporum F. Aechmeae(Fr.)Schltdl. (DSMZ 62297)		DSMZ	Weikl et al. 2017
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013
Fungi	Aspergillus Candidus		compost	Fischer et al. 2053
Fungi	Aspergillus Fumigatus		compost	Fischer et al. 2053
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. 2053
Fungi	Aureobasidium Pullulans FN868849		apples	Davis et al. 2012
Fungi	Aureobasidium Pullulans FN868850	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	Candida Tropicalis	n/a		Bunge et al., 2008
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Emericella Nidulans		compost	Fischer et al. 2053
Fungi	Eurotium Amstelodami			Schleibinger et al.,2005
Fungi	Hypoxylon Antochroum Blaci	na	endophytic in Bursera lancifolia	Ulloa-BenÃtez et al., 2016
Fungi	Laccaria Bicolor	n/a		Mueller et al., 2013
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2053
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 Brevicompactum			Schleibinger et al.,2005
Fungi	Penicillium Chrysogenum	n/a		Meruva et al., 2004
Fungi	Penicillium Clavigerum		compost	Fischer et al. 2053
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Glabrum		compost	Fischer et al. 2053
Fungi	Pholiota Squarrosa	n/a		Mueller et al., 2013
Fungi	Rhizoctonia Solani AG2-2 IIIB		collection of the Sugar Beet Research Institute, Bergen op Zoom, The Netherlands	Cordovez et al. 2017
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	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			Hung et al., 2013
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. Mattia Bentivenga (UniversitÃ 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 Melanosporum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Verticillium Longisporum	n/a		Mueller et al., 2013
Fungi	Xylaria Sp.	na	Haematoxylon brasiletto, Morelos, Mexico	SÃ¡nchez-Ortiz et al., 2016
Fungi	Geotrichum Candidum		compost mixed with milky fermented product	Zirbes et al. 2015
Bacteria	Actinomycetes Spp.	Is weakly active against wood-decaying fungi.		Schulz and Dickschat, 2007
Bacteria	Lactobacillus Rhamnosus LSL 212	na	na	PogaÄiÄ‡ et al., 2016
Fungi	Tuber Aestivum	na	Tarsul (as normal forest); Daix (man made orchard)	Molinier et al., 2015

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 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	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS
Bacteria	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Bacteria	Enterobacter Cloacae SM 639	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Escherichia Coli	n/a	n/a
Bacteria	Escherichia Coli ATCC15547	TS broth	GC-MS Super Q	no
Bacteria	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria	Paenibacillus Polymyxa Sb3-1		GC-MS / SPME	no
Bacteria	Salmonella Enterica	n/a	n/a
Bacteria	Shigella Flexneri	n/a	n/a
Bacteria	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
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	Alternaria Alternata(Fr.)Keissler (DSMZ 62006) Coculture With Fusarium Oxysporum F. Aechmeae(Fr.)Schltdl. (DSMZ 62297)	malt extract agar	SBSE-GC-MS	no
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 Ornatus	Potato dextrose agar and tobacco products.	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-MS	yes
Fungi	Aureobasidium Pullulans FN868850	Sabouraud Dextrose Agar	GC/FID	Yes
Fungi	Candida Shehatae	yeast malt agar	SPME, GC-MS	yes
Fungi	Candida Tropicalis	n/a	n/a
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	Hypoxylon Antochroum Blaci	PDA/WA + 500 mg l^-1 Chloramphenicol	SPME-GC/MS	Yes
Fungi	Laccaria Bicolor	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
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 and tobacco products.	Closedloop stripping analysis and GC/TOF-MS.	Yes
Fungi	Penicillium Brevicompactum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Penicillium Chrysogenum	Potato dextrose agar and tobacco products.	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 Glabrum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Pholiota Squarrosa	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Rhizoctonia Solani AG2-2 IIIB	Potato Dextrose Agar6	Tenax TA / TDGC-MS	yes
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	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	Malt extract/Low medium	GC/MS
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	Yes
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 Melanosporum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
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	Geotrichum Candidum	medium 863	SPME-GC-MS	yes
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Lactobacillus Rhamnosus LSL 212	curd-based broth medium	GC/MS	Yes
Fungi	Tuber Aestivum	na	SPME-GC/MS	No

3-methylfuran

Mass-Spectra

Compound Details

Synonymous names

KJRRQXYWFQKJIP-UHFFFAOYSA-N

2-Azacyclobutanone

3-methylfurane

3-METHYLFURAN

3-Methylfuran, AldrichCPR

3-methyl furan

3-methyl-furan

3-methyl-fura

AC1L221I

3-Methylfuran-methyl-D3

PubChem19993

X5961

3-methylfuran,98%

M0939

CTK3I8103

VZ35151

ACMC-20an04

NSC346905

HE142616

HE027296

X-4282

ZINC1580392

A844425

3-methylfuran (stabilized with hq)

CJ-25129

5R72A0440N

LS-70258

KB-32635

AN-48024

Furan, 3-methyl-

DTXSID10239228

FCH1116445

GEO-01834

ZINC01580392

MFCD00060134

NSC-346905

DB-016017

UNII-5R72A0440N

TR-029158

RTR-029158

NSC 346905

AKOS005255084

S14-0927

FT-0616160

FT-0671790

3-methylfuran, 98% 1gr

BRN 0104217

I14-22064

930-27-8

3-methylfuran (stabilized with hq) 98+%

MolPort-019-910-356

5-17-01-00330 (Beilstein Handbook Reference)

InChI=1/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H

Microorganism:

Yes

IUPAC name

3-methylfuran

SMILES

CC1=COC=C1

Inchi

InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3

Formula

C₅H₆O

PubChem ID

13587

Molweight

82.102

LogP

1.63

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Furan furans ethers

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Aspergillus Flavus			SchnÃ¼rer et al. 1999
Fungi	Penicillium Brevicompactum			SchnÃ¼rer et al. 1999
Bacteria	Streptomyces Spp.	n/a		Schulz and Dickschat, 2007
Fungi				BÃ¶rjesson et al. 1990
Fungi	Aspergillus Versicolor			Schleibinger et al.,2005
Fungi	Aspergillus Versicolor Tiraboschi	na	damp indoor environments, food products	Sunesson et al., 1995
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Cladosporium Cladosporioides Ellis	na	indoor, outdoor, on a wide range of materials	Sunesson et al., 1995
Fungi	Eurotium Amstelodami			Schleibinger et al.,2005
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Fungi	Penicillium Aurantiogriseum	n/a		Boerjesson et al., 1990
Fungi	Penicillium Brevicompactum			Schleibinger et al.,2005
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Aspergillus Flavus	malt extract agar with 0.5-1.0% acetic acid	TenaxGC,Chromosorb,HS-SPME, GC-MS	no
Fungi	Penicillium Brevicompactum	malt extract agar with 0.5-1.0% acetic acid	TenaxGC,Chromosorb,HS-SPME, GC-MS	no
Bacteria	Streptomyces Spp.	n/a	n/a
Fungi				no
Fungi	Aspergillus Versicolor	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Aspergillus Versicolor Tiraboschi	DG18	GC/MS
Fungi	Chaetomium Globosum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Cladosporium Cladosporioides Ellis	DG18	GC/MS
Fungi	Eurotium Amstelodami	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Paecilomyces Variotii Bain	DG18,MEA	GC/MS
Fungi	Penicillium Aurantiogriseum	n/a	n/a
Fungi	Penicillium Brevicompactum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Penicillium Commune Pitt	DG18	GC/MS

7-methyl-3-methylideneocta-1,6-diene

Mass-Spectra

Compound Details

Synonymous names

UAHWPYUMFXYFJY-UHFFFAOYSA-N

beta-geraniolene

MYRCENE

Myrcene, primary pharmaceutical reference standard

beta-Myrcene

b-Myrcene

Myrcene, analytical standard

AC1Q1NVC

Myrcene, technical grade

MYRCENE, TECH

AC1Q1J8N

AC1L1L8S

.beta.-Geraniolene

MYRCENE 90

Myrcene (natural)

.beta.-Myrcene

3M39CZS25B

M0235

Myrcene (stabilized with BHT)

V0542

RP20298

LS-678

CHEMBL455491

C06074

CCRIS 3725

UNII-3M39CZS25B

HSDB 1258

STL477735

Jsp001569

DTXSID6025692

LP070397

OR028249

NSC406264

AK116901

ZINC1530331

A805060

CHEBI:17221

DSSTox_CID_5692

CC-31053

AJ-26651

FCH1116940

AN-22914

DSSTox_GSID_25692

CJ-23958

DSSTox_RID_77883

MFCD00008908

C-34801

TR-003681

NSC-406264

NSC 406264

ST24029965

Myrcene, .beta.-

WLN: 1Y1&U3YU1&1U1

AI3-00738

Q-201417

AKOS015904015

BRN 1719990

FEMA No. 2762

FT-0629050

LMPR0102010005

I14-17984

7-?Methyl-?3-?methylene-?1,6-?octadiene

7-methyl-3-methylideneocta-1,6-diene

Tox21_300351

2-Methyl-6-methylene-2,7-octadiene

3-Methylene-7-methyl-1,6-octadiene

7-Methyl-3-methylene-1,6-octadiene

123-35-3

7-Methyl-3-methyleneocta-1,6-diene

NCGC00091420-01

NCGC00091420-02

NCGC00254252-01

2153-31-3

EINECS 204-622-5

1, 7-methyl-3-methylene-

CAS-123-35-3

7-methyl-3-methylidene-octa-1,6-diene

7-Methyl-3-methylene-octa-1,6-diene

Myrcene, >=95%, stabilized, FCC, FG

7-Methyl-3-methyleneoctadiene-(1,6)

MolPort-001-792-515

1,6-OCTADIENE; 7-METHYL-3-METHYLENE-

1,6-Octadiene, 7-methyl-3-methylene-

4-01-00-01108 (Beilstein Handbook Reference)

InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H

Microorganism:

Yes

IUPAC name

7-methyl-3-methylideneocta-1,6-diene

SMILES

CC(=CCCC(=C)C=C)C

Inchi

InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3

Formula

C₁₀H₁₆

PubChem ID

31253

Molweight

136.238

LogP

3.54

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes Alkenes Alkene

mVOC Specific Details

Volatilization

The Henry's Law constant for myrcene is estimated as 0.0916 atm-cu m/mole(SRC) derived from its vapor pressure, 2.09 mm Hg(1), and water solubility, 4.09 mg/L(2). This Henry's Law constant indicates that myrcene 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 3.4 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 4.6 days(SRC). Myrcene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of myrcene from dry soil surfaces may exist based upon a vapor pressure of 2.09 mm Hg(1).
Literature: (1) Haynes, W.M. (ed.); CRC Handbook of Chemistry and Physics. 91th ed. Boca Raton, FL: CRC Press Inc., p. 6-112 (2010-2011) (2) Yalkowsky SH et al eds; Handbook of aqueous solubility data. Second edition. Boca Raton, FL: CRC Press p. 714 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of myrcene can be estimated to be 1074(SRC). According to a classification scheme(2), this estimated Koc value suggests that myrcene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Oct 19, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
2.09 mm Hg at 25 deg C	Haynes, W.M. (ed.) CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., 2010-2011, p. 6-112

MS-Links

MS-MS Spectrum 155151

MS-MS Spectrum 91696

MS-MS Spectrum 91697

MS-MS Spectrum 91695

MS-MS Spectrum 155153

MS-MS Spectrum 155152

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Collimonas Pratensis Ter91	n/a		Garbeva et al., 2013
Bacteria	Streptomyces Citreus	n/a		Schulz and Dickschat, 2007
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
Fungi	Amanita Ovoidea		France	Breheret et al. 1997
Fungi	Aspergillus Vesicolor		compost	Fischer et al. 2042
Fungi	Cystoderma Carcharias		France	Breheret et al. 1997
Fungi	Mycena Rosea		France	Breheret et al. 1997
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2042
Fungi	Penicillium Clavigerum		compost	Fischer et al. 2042

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Collimonas Pratensis Ter91		Headspace trapping/GC-MS
Bacteria	Streptomyces Citreus	n/a	n/a
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
Fungi	Amanita Ovoidea	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Aspergillus Vesicolor	yest extract sucrose	Tenax/GC-MS	no
Fungi	Cystoderma Carcharias	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Mycena Rosea	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Paecilomyces Variotii	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Clavigerum	yest extract sucrose	Tenax/GC-MS	no

(4E)-2-methylhexa-2,4-diene

Mass-Spectra

Compound Details

Synonymous names

PRTJSZPCEHPORP-SNAWJCMRSA-N

AC1NSPL1

LP021900

2-Methyl-2,4-hexadiene

2,4-Hexadiene, 2-methyl-

28823-41-8

(4E)-2-methylhexa-2,4-diene

(4E)-2-Methyl-2,4-hexadiene #

Microorganism:

Yes

IUPAC name

(4E)-2-methylhexa-2,4-diene

SMILES

CC=CC=C(C)C

Inchi

InChI=1S/C7H12/c1-4-5-6-7(2)3/h4-6H,1-3H3/b5-4+

Formula

C₇H₁₂

PubChem ID

5367611

Molweight

96.173

LogP

2.65

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alkenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Paecilomyces Variotii	n/a		Fischer et al., 1999

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Paecilomyces Variotii	yeast extract sucrose agar	n/a

3,7,7-trimethylbicyclo[4.1.0]hept-4-ene

Mass-Spectra

Compound Details

Synonymous names

LGNSZMLHOYDATP-UHFFFAOYSA-N

4-Carene

AC1LB6P6

OR017310

OR127213

OR216938

CHEBI:89934

DB-009809

(+)-4-Carene

29050-33-7

3,7,7-trimethylbicyclo[4.1.0]hept-4-ene

4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene

4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene #

4-Carene, (1S,3R,6R)-(-)-

(-)-4,7,7-Trimethylbicyclo(4.1.0)hept-2-ene

Bicyclo(4.1.0)hept-2-ene, 4,7,7-trimethyl-, (-)-

Microorganism:

Yes

IUPAC name

3,7,7-trimethylbicyclo[4.1.0]hept-4-ene

SMILES

CC1CC2C(C2(C)C)C=C1

Inchi

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

Formula

C₁₀H₁₆

PubChem ID

530422

Molweight

136.238

LogP

2.85

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

terpenes

mVOC Specific Details

MS-Links

MS-MS Spectrum 149716

MS-MS Spectrum 149715

MS-MS Spectrum 87250

MS-MS Spectrum 149717

MS-MS Spectrum 87249

MS-MS Spectrum 87251

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Paecilomyces Variotii	n/a		Fischer et al., 1999

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Paecilomyces Variotii	yeast extract sucrose agar	n/a

2-methyl-5-propan-2-ylcyclohexa-1,3-diene

Mass-Spectra

Compound Details

Synonymous names

Isopropylmethylcyclohexane, tetradehydro derivative

PHELLANDRENE

Menthadiene

alpha-Fellandrene

PHELLANDRENE,ALPHA

alpha Phellandrene

alpha-Phellandren

OGLDWXZKYODSOB-UHFFFAOYSA-N

ALPHA-PHELLANDRENE

MENTHANE TETRADEHYDRO DERIVATIVE

Menthane, tetradehydro derivative

a-phellandrene

1-phellandrene

Dihydro-p-cymene

.alpha.-Phellandrene

AC1L1OT7

alpha-Phellandrene (natural)

.alpha.-Fellandrene

AC1Q29WV

Phellandrene, alpha-

5731AF

NSC1842

CTK3J3667

M0051

ACMC-209t0j

HSDB 1130

DTXSID4047593

CHEMBL3188459

LS-3023

NSC-1842

OR038356

OR213985

OR260482

CHEBI:50035

ANW-41873

AN-24525

DSSTox_GSID_47593

(-)-??-Phellandrene

p-Mentha-1,5-diene

MFCD00040419

C-54386

DSSTox_RID_82440

DSSTox_CID_27593

TR-030690

RTR-030690

DB-070271

AKOS015913085

FT-0607984

FEMA No. 2856

BRN 1280394

99-83-2

5-Isopropyl-2-methyl-1,3-cyclohexadiene

1-Methyl-4-isopropyl-1,5-cyclohexadiene

I14-46722

2-Methyl-5-isopropyl-1,3-cyclohexadien

1-Isopropyl-4-methyl-2,4-cyclohexadiene

2-Methyl-5-isopropyl-1,3-cyclohexadiene

alpha-Phellandrene, natural, >=85%, FG

5-isopropyl-2-methylcyclohexa-1,3-diene

4-Isopropyl-1-methyl-1,5-cyclohexadiene

Tox21_302550

(+)-.alpha.-phellandrene

CAS-99-83-2

5-isopropyl-2-methyl-cyclohexa-1,3-diene

NCGC00256667-01

1330-17-2

1329-99-3

4221-98-1

EINECS 252-034-2

EINECS 215-532-0

EINECS 202-792-5

13811-01-3

25377-78-0

2-methyl-5-propan-2-ylcyclohexa-1,3-diene

(-)-p-Mentha-1,5-diene

2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene

(-)-5-Isopropyl-2-methyl-1,3-cyclohexadiene

Cyclohexane, 1-methyl-4-(1-methylethyl)-, tetradehydro deriv.

2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene

3-05-00-00342 (Beilstein Handbook Reference)

1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-

(-)-2-Methyl-5-(1-methylethyl)-1,3-cyclohexadiene

1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (R)-

1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (5R)-

Microorganism:

Yes

IUPAC name

2-methyl-5-propan-2-ylcyclohexa-1,3-diene

SMILES

CC1=CCC(C=C1)C(C)C

Inchi

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

Formula

C₁₀H₁₆

PubChem ID

7460

Molweight

136.238

LogP

3.21

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes

mVOC Specific Details

MS-Links

MS-MS Spectrum 85596

MS-MS Spectrum 147728

MS-MS Spectrum 147726

MS-MS Spectrum 147727

MS-MS Spectrum 85598

MS-MS Spectrum 85597

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Hypoxylon Antochroum Blaci	na	endophytic in Bursera lancifolia	Ulloa-BenÃtez et al., 2016
Fungi	Fusarium Culmorum PV	na	sandy dune soil, Netherlands	Schmidt et al., 2016
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2046
Fungi	Trichoderma Atroviride	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Amanita Ovoidea		France	Breheret et al. 1997
Fungi	Aspergillus Fumigatus Strain FGSC A1163			Heddergott et al. 2014
Fungi	Trichoderma Atroviride ATCC 74058	n/a		Stoppacher et al., 2010
Fungi	Tuber Magnatum	n/a	Italian geographical areas (Emilia Romagna, Border region area between Emilia Romagna and Marche)	Gioacchini et al., 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Hypoxylon Antochroum Blaci	PDA/WA + 500 mg l^-1 Chloramphenicol	SPME-GC/MS	No
Fungi	Fusarium Culmorum PV	water agar supplied with artificial root exudates	GC/MS-Q-TOF	No
Fungi	Paecilomyces Variotii	yest extract sucrose	Tenax/GC-MS	no
Fungi	Trichoderma Atroviride	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Amanita Ovoidea	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Aspergillus Fumigatus Strain FGSC A1163	Brian`s broth, AMM, RPMI 1660	SPME / GC-MS
Fungi	Trichoderma Atroviride ATCC 74058	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

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)

Mass-Spectra

Compound Details

Synonymous names

Longipinene

alpha-Longipinene

HICYDYJTCDBHMZ-UHFFFAOYSA-N

AC1LAUXC

.alpha.-Longipinene

CHEBI:62753

(+)-.alpha.-Longipinene

5989-08-2

2,6,6,9-tetramethyltricyclo[5.4.0.0(2,8)]undec-9-ene

3,3,7,9-Tetramethyltricyclo(5.4.0.0(2,8))undec-9-ene

Tricyclo[5.4.0.0^2^,^8]undec-9-ene, 2,6,6,9-tetramethyl-

Tricyclo[5.4.0.02,8]undec-9-ene, 2,6,6,9-tetramethyl-

Tricyclo[5.4.0.0(2,8)]undec-9-ene, 2,6,6,9-tetramethyl-

Tricyclo[5.4.0.0(2,8)]undec-9-ene, 2,6,6,9-tetramethyl-, (1R,2S,7R,8R)-

Microorganism:

Yes

IUPAC name

SMILES

CC1=CCC2C3C1C2(CCCC3(C)C)C

Inchi

InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3

Formula

C₁₅H₂₄

PubChem ID

520957

Molweight

204.357

LogP

4.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2037
Fungi	Phoma Sp.	n/a		Strobel et al., 2014
Fungi	Tuber Magnatum	n/a	Italian geographical areas ( Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Molise)	Gioacchini et al., 2008
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Paecilomyces Variotii	yest extract sucrose	Tenax/GC-MS	no
Fungi	Phoma Sp.	n/a	Solid phase microextraction (SPME)
Fungi	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS

1,3-xylene

Mass-Spectra

Compound Details

Synonymous names

Dimethylbenzene

metaxylene

IVSZLXZYQVIEFR-UHFFFAOYSA-N

m-Dimethylbenzene

m-Methyltoluene

meta-Xylene

Benzylated m-xylene

m-Xylenes

AC1L1PVL

M-XYLENE

m-Xylol

Xylenes Reagent Grade ACS

3-Xylene

Xylene, mixed isomers

AC1Q2QZ7

m-Xylene, analytical standard

m-Xylene, benzylated

1,3-Dimethylbenzene

1,3-Dimethylbenzol

O9XS864HTE

KSC492A9P

Santosol 150

UNII-O9XS864HTE

1,3-Dimethylbenzene, benzylated

Benzene, m-dimethyl-

CCRIS 907

CTK3J2097

HSDB 135

S0648

1,3-Xylene

2,4-Xylene

BENZENE,1,3-DIMETHYL

CHEMBL286727

LS-459

NSC61769

RL00363

Xylene, m-

ACMC-1C123

bmse000554

C07208

LTBB002308

m-Xylene, pharmaceutical secondary standard; traceable to USP

ZINC968281

DTXSID6026298

OR000300

OR199715

OR213996

OR245566

STL268867

ZB015547

CHEBI:28488

DSSTox_CID_1446

AN-22508

CJ-04648

DSSTox_GSID_21446

DSSTox_GSID_26298

KB-55124

LS-29889

METHYL,(3-METHYLPHENYL)-

NSC 61769

NSC-61769

TRA0080357

BDBM50008556

DSSTox_RID_76162

DSSTox_RID_78091

MFCD00008536

WLN: 1R C1

ZINC00968281

AI3-08916

m-Xylene, anhydrous, >=99%

RTR-033016

TR-033016

AKOS000121123

I01-6934

J-503933

Benzene, 1,3-dimethyl-

FT-0629041

m-Xylene, for synthesis, 99%

Tox21_200292

Tox21_202056

Tox21_303203

108-38-3

Benzene, 1,3-dimethyl-, benzylated

F1908-0174

m-Xylene, ReagentPlus(R), 99%

MCULE-9376558510

NCGC00091711-01

NCGC00091711-02

NCGC00091711-03

NCGC00257052-01

NCGC00257846-01

NCGC00259605-01

CAS-108-38-3

EINECS 203-576-3

EINECS 272-684-0

CAS-1330-20-7

m-Xylene, 99% 100ml

m-Xylene, SAJ first grade, >=98.5%

MolPort-003-926-319

m-Xylene [UN1307] [Flammable liquid]

28307-EP2280005A1

28307-EP2289884A1

28307-EP2301536A1

28307-EP2301538A1

28307-EP2301923A1

28307-EP2301930A1

28307-EP2309584A1

28307-EP2311455A1

28307-EP2314577A1

28307-EP2380568A1

m-Xylene [UN1307] [Flammable liquid]

m-Xylene, puriss. p.a., >=99.0% (GC)

Xylenes, mixture of isomers, ACS, 98.5% min. 500ml

Xylene mixture (50.31% m-xylene, 26.9% o-xylene, 22.24% p-xylene)

InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H

Microorganism:

Yes

IUPAC name

1,3-xylene

SMILES

CC1=CC(=CC=C1)C

Inchi

InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3

Formula

C₆H₄(CH₃)₂

PubChem ID

7929

Molweight

106.168

LogP

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids alkylbenzenes

mVOC Specific Details

Volatilization

The Henry's Law constant for 3-xylene is measured as 7.18X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 3-xylene 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 3.1 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.1 days(SRC). 3-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 3-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.29 mm Hg at 25 deg C(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 55: 1054-62 (1982) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)
Literature: #An experiment which measured the rate of evaporation of m- and p-xylene from a 1:1000 jet fuel:water mixture found that it averaged 0.64 times the oxygen reaeration rate(1).
Literature: (1) Smith JH, Harper JC; pp.336-53 in 12th Conf Environ Toxicol: Behavior of Hydrocarbon Fuels in the Aquatic Environment (1980)

Soil Adsorption

A Koc value of 166 was measured for 3-xylene using sandy aquifer materials with an foc ranging from 0.0002 to 0.0225(1). Measured Koc values in soil have been reported to be 182(2), 166 and 275(3). According to a classification scheme(3), these Koc values suggest that 3-xylene is expected to have moderate mobility in soil. A Kp value (equilibrium-sorption coefficient) of 0.049 was measured for 3-xylene using a Borden soil column (98% sand, 0.29% organic carbon)(5). Benzene/toluene/xylene mixtures containing 3-xylene, were added to soil columns using aquifer material from the Cohansey aquifer (90% sand; 4.4% organic matter; pH-3.8); a partition coefficient of 8.74 was measured for 3-xylene(6). Adsorption coefficient values of 0.25, 0.23, and 0.02 were measured for 3-xylene, present in a benzene/toluene/ethylbenzene/xylene mixture, on montmorillonite, illite, and kaolinite (all with low to no organic carbon present), respectively, using a batch equilibrium technique(7). More 3-xylene vapor was sorbed by air-dry than oven-dry soil (Evesham clay; air-dry soil contained 37 g organic C, 350 g clay, and 60 g water/kg oven-dry soil) at relative vapor pressures of 3-xylene exceeding 0.6; this suggests that the planar 3-xylene molecule is either readily adsorbed by interlayer sites in the air-dry soil (more sites potentially available than in oven-dry soil) or, as it is a fairly soluble molecule, that some will dissolve in the water film in air-dry soil(8). 3-Xylene has been observed to pass through soil unchanged in concentration at a dune-infiltration site on the Rhine River(9). A soil leaching column study estimated a 3-xylene Koc of 282 using a chromatographic methodology(10).
Literature: (1) Abdul AS et al; Hazard Waste & Hazard Mater 4: 211-22 (1987) (2) Sabljic A; Environ Sci Technol 21: 358-66 (1987) (3) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supporting information) (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Hu Q et al; Environ Toxicol Chem 14: 1133-40 (1995) (6) Uchrin CG, Katz J; Bull Environ Contam Toxicol 46: 534-41 (1991) (7) Li Y, Gupta G; Chemosphere 28: 627-38 (1994) (8) Nye PH et al; J Environ Qual 23: 1031-37 (1994) (9) Piet GJ et al; Quality of Groundwater Int Symp Proc Von Duijvanbouden W et al, eds. Studies Environ Sci 17: 557-64 (1981) (10) Xu F et al; J Environ Qual 30: 1618-1623 (2001)

Vapor Pressure

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

MS-Links

MS-MS Spectrum 140192

MS-MS Spectrum 79559

MS-MS Spectrum 79557

MS-MS Spectrum 79558

MS-MS Spectrum 140190

MS-MS Spectrum 140191

1D-NMR-Links

1D NMR Spectrum 5113

1D NMR Spectrum 2813 - Varian 25.16 MHz 13C NMR

1D NMR Spectrum 5114

1D NMR Spectrum 2120 - JEOL 400 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi	Paecilomyces Variotii Bain	DG18,MEA	GC/MS

Methyl Acetate

Mass-Spectra

Compound Details

Synonymous names

Methylacetaat

Methylacetat

KXKVLQRXCPHEJC-UHFFFAOYSA-N

Methylester kiseliny octove

Devoton

Methyl ethanoate

Tereton

AcOMe

MeOAc

METHYL ACETATE

METHYL-ACETATE

Octan metylu

Acetate de methyle

Methyl acetic ester

AC1L1MUS

CH3COOCH3

Methyl acetate, analytical standard

Acetic acid methyl ester

ACETIC ACID,METHYL ESTER

CH3CO2CH3

Ethyl ester of monoacetic acid

Methylacetaat [Dutch]

Methylacetat [German]

1-Methyl acetate

Methyl ester of acetic acid

Methylester kiseliny octove [Czech]

AC1Q44F6

Acetic acid, methyl ester

HSDB 95

KSC378E1T

Methyl acetate (natural)

ACMC-209tiz

CHEMBL14079

UN1231

CTK2H8219

Methyle (acetate de)

Octan metylu [Polish]

S0300

Z1774

Acetate de methyle [French]

METHYL ACETATE, 97%

Metile (acetato di)

RL05058

C17530

CCRIS 5846

W684QT396F

WLN: 1VO1

DTXSID4021767

FEMA Number 2676

LS-1774

NSC405071

OR033976

OR342054

OR342055

STL281977

UN 1231

A839618

CHEBI:77700

DSSTox_CID_1767

Methyl acetate, United States Pharmacopeia (USP) Reference Standard

UNII-W684QT396F

ZINC1597766

AN-23982

ANW-42537

CJ-25643

DSSTox_GSID_21767

KB-54707

SC-74874

TRA0094982

DSSTox_RID_76314

MFCD00008711

ZINC01597766

LT00785639

Methyl acetate, >=98%, FG

Methyl acetate, reagent grade, 95%

NSC 405071

NSC-405071

RTR-037852

TR-037852

AKOS000120042

I14-2599

J-522583

Z19628359

FEMA No. 2676

FT-0600347

FT-0621748

Methyle (acetate de) [French]

Metile (acetato di) [Italian]

79-20-9

Methyl acetate, anhydrous, 99.5%

Methyl acetate, ReagentPlus(R), 99%

Tox21_113243

Tox21_200057

CAS-79-20-9

Methyl acetate, natural, 98%, FG

MCULE-7368066093

Methyl acetate, 99% 500ml

NCGC00090940-01

NCGC00090940-02

NCGC00257611-01

EINECS 201-185-2

Methyl acetate, for HPLC, >=99.8%

Methyl acetate, JIS special grade, >=99.5%

Methyl acetate, SAJ first grade, >=99.0%

Methyl acetate [UN1231] [Flammable liquid]

7727-EP2269975A2

7727-EP2269986A1

7727-EP2269997A2

7727-EP2272822A1

7727-EP2275407A1

7727-EP2275415A2

7727-EP2280001A1

7727-EP2281821A1

7727-EP2284169A1

7727-EP2284174A1

7727-EP2287152A2

7727-EP2287161A1

7727-EP2287162A1

7727-EP2289509A2

7727-EP2292597A1

7727-EP2292609A1

7727-EP2295406A1

7727-EP2298750A1

7727-EP2298756A1

7727-EP2305642A2

7727-EP2305666A1

7727-EP2305667A2

7727-EP2305683A1

7727-EP2305825A1

7727-EP2308857A1

7727-EP2308864A1

7727-EP2311839A1

7727-EP2314589A1

7727-EP2316837A1

7727-EP2380568A1

MolPort-001-783-796

Methyl acetate [UN1231] [Flammable liquid]

InChI=1/C3H6O2/c1-3(4)5-2/h1-2H

Microorganism:

Yes

IUPAC name

methyl acetate

SMILES

CC(=O)OC

Inchi

InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3

Formula

C₃H₆O₂

PubChem ID

6584

Molweight

74.079

LogP

-0.08

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

esters

mVOC Specific Details

Volatilization

The Henry's Law constant for methyl acetate is 1.15X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that methyl acetate 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 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 5 days(SRC). Methyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of methyl acetate from dry soil surfaces may exist(SRC) based upon a vapor pressure of 216.2 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Ambrose D et al; J Chem Therm 13: 795-802 (1981)

Soil Adsorption

The Koc of methyl acetate is estimated as 9.1(SRC), using a log Kow of 0.18(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyl acetate is expected to have very high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. nn (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Sept 22, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
216.2 mm Hg at 25 deg C	Ambrose D et al; J Chem Therm 13: 795-802 (1981)

MS-Links

MS-MS Spectrum 169183

MS-MS Spectrum 49739

MS-MS Spectrum 169184

MS-MS Spectrum 169182

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
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	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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
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	Paecilomyces Variotii Bain	MEA	GC/MS
Fungi	Penicillium Commune Pitt	MEA	GC/MS

(1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene

Compound Details

Synonymous names

CADINENES

USDOQCCMRDNVAH-KKUMJFAQSA-N

BETA-CADINENE

AC1L1VNZ

Z07LA0GY4J

UNII-Z07LA0GY4J

NSC46152

LS-178

HSDB 4355

C09625

CCRIS 5894

OR278036

DTXSID0024713

CHEMBL3120653

Cadina-3,9-diene

Cadine-3,9-diene

NCI-C56008

CHEBI:27723

ZINC8234281

NSC-46152

NSC 46152

(-)-beta-Cadinene

(+)-beta-cadinene

LMPR0103330003

523-47-7

beta-Cadinene, (-)-

(-)-.beta.-Cadinene

Cadina-3,9-diene (8CI)

.beta.-Cadinene, (-)-

BETA-CADINENE (SEE ALSO: CADINENE (CAS 29350-73-0))

Naphthalene,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-

(1S,4aR,8aS)-1-isopropyl-4,7-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalene

(1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene

(1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene

Naphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S,4aR,8aS)-

Naphthalene,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, [1S-(1.alpha.,4a.beta.,8a.alpha.)]-

Naphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, [1S-(1.alpha.,4a.beta.,8a.alpha.)]-

Naphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4abeta,8aalpha))- (9CI)

Naphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4abeta,8aalpha))-

1-Isopropyl-4,7-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-, [1S-(1.alpha.,4a.beta.,8a.alpha.)]-

Microorganism:

Yes

IUPAC name

(1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene

SMILES

CC1=CCC2C(C1)C(CC=C2C)C(C)C

Inchi

InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1

Formula

C₁₅H₂₄

PubChem ID

10657

Molweight

204.357

LogP

4.45

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

terpenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Phoma Sp.	n/a		Strobel et al., 2014
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2024
Fungi	Penicillium Cyclopium		compost	Fischer et al. 2024
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Phoma Sp.	n/a	Solid phase microextraction (SPME)
Fungi	Paecilomyces Variotii	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Cyclopium	yest extract sucrose	Tenax/GC-MS	no
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a

Octane

Mass-Spectra

Compound Details

Synonymous names

TVMXDCGIABBOFY-UHFFFAOYSA-N

octane

Oktanen

Ottani

Normal octane

octan

Oktan

octyl group

Octane, analytical standard

n-octane

n-Oktan

X1RV0B2FJV

AC1Q2VV5

Octane, all isomers

UNII-X1RV0B2FJV

Heptane, methyl-

KSC180A3D

Oktanen [Dutch]

Ottani [Italian]

n-OCTANE, REAG

NSC9822

octan-3-yl

Oktan [Polish]

c0044

CTK0I0031

HMDB01485

HSDB 108

O0022

O0118

O0151

S0280

WLN: 8H

AC1L1924

ACMC-2099aa

CHEMBL134886

n-C8H18

RP19167

bmse000480

C01387

LTBB002318

DTXSID0026882

LP019024

LP067606

LP068562

NSC 9822

NSC-9822

Octane, anhydrous, >=99%

CHEBI:17590

DSSTox_CID_6882

ZINC1529191

AN-43081

ANW-16304

DSSTox_GSID_26882

LS-97843

SC-78848

TRA0072181

DSSTox_RID_78237

LMFA11000002

MFCD00009556

AI3-28789

Octane, reagent grade, 98%

RTR-002289

TR-002289

AKOS015904009

J-002613

ZINC112927690

FT-0696530

I14-17863

I14-91421

Tox21_202452

111-65-9

F0001-0244

CH3-[CH2]6-CH3

MCULE-3248084959

NCGC00249228-01

NCGC00260001-01

CAS-111-65-9

EINECS 203-892-1

31372-91-5

50985-84-7

n-Octane, 98% 100ml

4067-EP1441224A2

4067-EP2269986A1

4067-EP2270113A1

4067-EP2272537A2

4067-EP2272935A1

4067-EP2274983A1

4067-EP2275398A1

4067-EP2277871A1

4067-EP2277878A1

4067-EP2280005A1

4067-EP2281821A1

4067-EP2284171A1

4067-EP2289509A2

4067-EP2289879A1

4067-EP2289884A1

4067-EP2289965A1

4067-EP2292576A2

4067-EP2292606A1

4067-EP2298775A1

4067-EP2298778A1

4067-EP2298828A1

4067-EP2301918A1

4067-EP2305642A2

4067-EP2305658A1

4067-EP2308873A1

4067-EP2311804A2

4067-EP2314558A1

4067-EP2371795A1

4067-EP2374780A1

4067-EP2374781A1

4067-EP2380568A1

4067-EP2380869A1

4067-EP2380870A1

MolPort-001-783-723

15416-EP2275407A1

15416-EP2275469A1

15416-EP2287940A1

15416-EP2289965A1

15416-EP2298828A1

15416-EP2301983A1

15416-EP2305683A1

15416-EP2305825A1

15416-EP2308926A1

15416-EP2309564A1

15416-EP2309584A1

15416-EP2311821A1

15416-EP2311839A1

15416-EP2314577A1

15416-EP2314589A1

15416-EP2316837A1

Octane, p.a., 99.0%

143914-EP2287165A2

143914-EP2287166A2

143914-EP2292592A1

143914-EP2292620A2

Octane, puriss. p.a., >=99.0% (GC)

Octane, electronic grade, >=99.999% metals basis, >=99% (CP)

EEE64B73-0375-4303-AFD5-0795361807FF

InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H

Microorganism:

Yes

IUPAC name

octane

SMILES

CCCCCCCC

Inchi

InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

Formula

CH₃-(CH₂)₆-CH₃

PubChem ID

356

Molweight

114.232

LogP

4.02

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alkanes

mVOC Specific Details

Volatilization

The Henry's Law constant for n-octane is estimated as 3.2 atm-cu m/mole(SRC) derived from its vapor pressure, 14.1 mm Hg(1), and water solubility, 0.66 mg/L(2). This Henry's Law constant indicates that n-octane 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 4.2 days(SRC). Volatilization from water surfaces may be attenuated by adsorption to suspended solids and sediment in the water column(SRC). The estimated volatilization half-life from a model pond is 11 months if adsorption is considered(4). However, in a study using a jet fuel mixture and sterile freshwater controls from the Escambia River (Florida), a 99% loss of n-octane was attributed to evaporation at 25 deg C(5). n-Octane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The disappearance of n-octane was rapid in soil/water mixture (concentration of soil, 25 g/150 mL)(6); an initial concentration of 0.177 ug/mL n-octane disappeared completely in 5 days using a sterile sandy loam soil with an organic matter content of 5.1%(6). The potential for volatilization of n-octane from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Houston, TX: Gulf Pub Co. 3: 78 (1994) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 536 (2003) (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) (5) Spain JC et al; Degrad of Jet Fuel Hydrocarbons by Aquatic Microbial Communities. Tyndall AFB, FL: Air Force Eng Serv Ctr. AFESC/ESL-TR-83-26 (NTIS AD-A139791/8) p 226 (1983) (6) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-99 (1993)

Soil Adsorption

The Koc of n-octane is estimated as 3.1X10+4(SRC), using a log Kow of 5.18(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-octane is expected to be immobile in soil. Freundlich absorption coefficients of log 4.04 and log 3.49 were measured in Oberlausitz lignite (11.1% moisture content; 53.5 wt% carbon content; 0.6 wt % nitrogen content) and Pahokee peat soil (10.2% moisture content; 46.1 wt% carbon content; 3.3 wt % nitrogen content), respectively(4). Gaseous transport of volatile n-octane in unsaturated porous media was shown to be influenced by air-water interfacial adsorption and water-partitioning(5). Sorption of n-octane from air to snow was measured, resulting in a sorption coefficient of log -4.41 cu m/sq m at -6.8 deg C(6).
Literature: (1) Miller MM et al; Environ Sci Technol 19:522-9 (1985) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Oct 30, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Endo S et al; Environ Sci Technol 42): 5897-5903 (2008) (5) Kim H et al; Environ Sci Technol 35: 4457-62 (2001) (6) Roth CM et al; Environ Sci Technol 38: 4078-84 (2004)

Vapor Pressure

Pressure	Reference
14.1 mm Hg at 25 deg C	Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co, p. 78 (1994)

MS-Links

MS-MS Spectrum 5333 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 5335 - CI-B (FINNIGAN-MAT 4500) Positive

MS-MS Spectrum 1598 - Quattro_QQQ 10V N/A delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 1600 - Quattro_QQQ 40V N/A delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 1599 - Quattro_QQQ 25V N/A delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5332 - EI-B (JEOL JMS-D-3000) Positive

MS-MS Spectrum 5334 - EI-B (HITACHI M-80B) Positive

1D-NMR-Links

1D NMR Spectrum 2154 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 1714 - Varian 500 MHz 1H NMR

1D NMR Spectrum 2841 - Varian 25.16 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Propionibacterium Acidifaciens DSM 21887	as a biomarker for a breath test for detection of caries		Hertel et al., 2015
Bacteria	Streptococcus Mutans DSM 20523	as a biomarker for a breath test for detection of caries		Hertel et al., 2015
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a		Weise et al., 2012
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013
Fungi	Laccaria Bicolor	n/a		Mueller et al., 2013
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	Pholiota Squarrosa	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	Verticillium Longisporum	n/a		Mueller et al., 2013

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Propionibacterium Acidifaciens DSM 21887	Brain-Heart-Infusion agar	Tenaxâ„¢-trap/GC-MS
Bacteria	Streptococcus Mutans DSM 20523	Brain-Heart-Infusion agar	Tenaxâ„¢-trap/GC-MS
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-MS
Fungi	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Laccaria Bicolor	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
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	Pholiota Squarrosa	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	Malt extract/Low medium	GC/MS
Fungi	Verticillium Longisporum	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS

2,4-dimethylfuran

Mass-Spectra

Compound Details

Synonymous names

AABTWRKUKUPMJG-UHFFFAOYSA-N

2,4-DIMETHYLFURAN

AC1L2E64

Y6577

CTK1C4684

2,4-Dimethylfuran #

2,4-dimethyl-furan

2,4-dimethyl furan

HE027525

HE134124

CHEBI:89526

ZINC5362481

DTXSID50190602

KB-17640

AKOS015905551

Furan, 2,4-dimethyl-

I14-22349

3710-43-8

Microorganism:

Yes

IUPAC name

2,4-dimethylfuran

SMILES

CC1=CC(=CO1)C

Inchi

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

Formula

C₆H₈O

PubChem ID

19462

Molweight

96.129

LogP

1.83

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Furan ethers furans

mVOC Specific Details

MS-Links

MS-MS Spectrum 127040

MS-MS Spectrum 127038

MS-MS Spectrum 68895

MS-MS Spectrum 127039

MS-MS Spectrum 68896

MS-MS Spectrum 68897

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Collimonas Fungivorans Ter331	n/a		Garbeva et al., 2013
Bacteria	Collimonas Pratensis Ter91	n/a		Garbeva et al., 2013
Fungi				Brock et al. 2011
Fungi	Fusarium Culmorum PV	na	sandy dune soil, Netherlands	Schmidt et al., 2016
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Collimonas Fungivorans Ter331	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Bacteria	Collimonas Pratensis Ter91	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Fungi				no
Fungi	Fusarium Culmorum PV	potato dextrose agar	GC/MS-Q-TOF	No
Fungi	Paecilomyces Variotii Bain	MEA	GC/MS

1-methyl-4-propan-2-ylcyclohexa-1,3-diene

Mass-Spectra

Compound Details

Synonymous names

YHQGMYUVUMAZJR-UHFFFAOYSA-N

Terpilene

ALPHA-TERPINENE

alpha-Terpinen

alpha-Terpinene, analytical standard

AC1L1OTD

.alpha.-Terpinene

alpha - Terpinene

.alpha.-Terpinen

.alpha.-Terpine

M0317

alpha-Terpinene, 85%

ZINC967593

I24X278AP1

CCRIS 9058

C09898

LS-3104

DTXSID9041237

CHEMBL2251642

OR382959

OR382958

OR038359

UNII-I24X278AP1

CHEBI:10334

DSSTox_GSID_41237

BB0295842

AN-24527

SC-20197

1-Methyl-4-isopropylcyclohexadiene-1,3

DSSTox_RID_79657

MFCD00001534

p-Mentha-1,3-diene

DSSTox_CID_21237

AI3-26467

Ambap99-86-5

W-100014

Epitope ID:123897

AKOS015841730

FEMA No. 3558

FT-0622940

I14-51685

1-Isopropyl-4-methyl-1,3-cyclohexadiene

99-86-5

1-isopropyl-4-methylcyclohexa-1,3-diene

1-Methyl-4-isopropyl-1,3-cyclohexadiene

LMPR0102090026

Tox21_301126

CAS-99-86-5

alpha-Terpinene, >=89%, FCC, FG

NCGC00248299-01

NCGC00255025-01

1-isopropyl-4-methyl-cyclohexa-1,3-diene

EINECS 202-795-1

alpha-Terpinene, >=95.0% (GC)

1,3-Cyclohexadiene, 1-methyl-4-isopropyl-

MolPort-003-928-066

1-methyl-4-propan-2-ylcyclohexa-1,3-diene

1-Methyl-4-(1-methylethyl)-1,3-cyclohexadiene

1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene

1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-

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

Microorganism:

Yes

IUPAC name

1-methyl-4-propan-2-ylcyclohexa-1,3-diene

SMILES

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

Inchi

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

Formula

C₁₀H₁₆

PubChem ID

7462

Molweight

136.238

LogP

3.16

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes

mVOC Specific Details

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Hypoxylon Antochroum Blaci	na	endophytic in Bursera lancifolia	Ulloa-BenÃtez et al., 2016
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2047
Fungi	Penicillium Clavigerum		compost	Fischer et al. 2047
Fungi	Amanita Ovoidea		France	Breheret et al. 1997
Fungi	Penicillium Polonicum			Polizzi et al., 2012
Fungi	Trichoderma Atroviride ATCC 74058	n/a		Stoppacher et al., 2010
Fungi	Antrodia Cinnamomea ATCC 200183	na	na	Lu et al., 2014
Fungi	Fusarium Culmorum PV	affects swarming and swimming motility of Serratia plymuthica PRI-2C; affects swarming ability of Collimonas pratensis Ter291	sandy dune soil, Netherlands	Schmidt et al., 2016
Fungi	Penicillium Polonicum	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Trichoderma Atroviride	na	water damaged buildings, Belgium	Polizzi et al., 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Hypoxylon Antochroum Blaci	PDA/WA + 500 mg l^-1 Chloramphenicol	SPME-GC/MS	Yes
Fungi	Paecilomyces Variotii	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Clavigerum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Amanita Ovoidea	forest soil	solvent extraction, headspace, GCMS	no
Fungi	Penicillium Polonicum	malt extract agar (MEA), wallpaper, plasterboard	SPME/GC-MS
Fungi	Trichoderma Atroviride ATCC 74058	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Antrodia Cinnamomea ATCC 200183	PDA	GC/MS	Yes
Fungi	Fusarium Culmorum PV	potato dextrose agar	GC/MS-Q-TOF	No
Fungi	Penicillium Polonicum	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Trichoderma Atroviride	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No

Results for: Species: Paecilomyces variotii Signature

3-methylbutan-1-ol

Compound Details

mVOC Specific Details

2-methylpropan-1-ol

Compound Details

mVOC Specific Details

Propan-2-ol

Compound Details

mVOC Specific Details

Butan-2-one

Compound Details

mVOC Specific Details

1,2-xylene

Compound Details

mVOC Specific Details

1,4-xylene

Compound Details

mVOC Specific Details

2-methylbutan-1-ol

Compound Details

mVOC Specific Details

3-methylfuran

Compound Details

mVOC Specific Details

7-methyl-3-methylideneocta-1,6-diene

Compound Details

mVOC Specific Details

(4E)-2-methylhexa-2,4-diene

Compound Details

mVOC Specific Details

3,7,7-trimethylbicyclo[4.1.0]hept-4-ene

Compound Details

mVOC Specific Details

2-methyl-5-propan-2-ylcyclohexa-1,3-diene

Compound Details

mVOC Specific Details

Styrene

Compound Details

mVOC Specific Details

Compound Details

mVOC Specific Details

1,3-xylene

Compound Details

mVOC Specific Details

Methyl Acetate

Compound Details

mVOC Specific Details

(1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene

Compound Details

mVOC Specific Details

Octane

Compound Details

mVOC Specific Details

2,4-dimethylfuran

Compound Details

mVOC Specific Details

1-methyl-4-propan-2-ylcyclohexa-1,3-diene

Compound Details

mVOC Specific Details

Results for:
Species: Paecilomyces variotii

Signature