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Species: Mycobacterium bovis

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Methylsulfanylmethane

Mass-Spectra

Compound Details

Synonymous names

METHYLSULFANYLMETHANE

Methanethiomethane

Dimethylsulphide

Methylthiomethane

dimethylsulfane

Dimethylsulfid

dimethylsulfide

Methylsulphide

Methylthiomethyl radical

Thiobismethane

(Methylthiomethylidyne)radical

methylsulfide

Dimethyl monosulfide

Thiopropane

dimethyl sulphide

Dimethyl thioether

Methyl monosulfide

QMMFVYPAHWMCMS-UHFFFAOYSA-N

reduced dimethyl sulfoxide

dimethyl sulfide

Methyl sulphide

Methyl thioether

Thiobis-methane

(Methylsulfanyl)methane

Methyl sulfide

REDUCED-DMSO

(methylthio)methane

Dimethyl sulfide, analytical standard

Dimethyl sulfoxide(Reduced)

Sulfure de methyle

(Methylsulfanyl)methane #

2-Thiapropane

2-Thiopropane

AC1L1ANN

Exact-S

Thiobis(methane)

ACMC-1BBLH

C2H6S

Dimethylsulfid [Czech]

Nat. Dimethyl Sulfide

Dimethyl sulfide (natural)

Methane, thiobis-

QS3J7O7L3U

KSC377G0P

Sulfide, methyl-

6873AF

CHEMBL15580

Dimethyl sulfide, >=99%

UN1164

UNII-QS3J7O7L3U

CTK2H7307

Dimethyl sulfide, 98%

HMDB02303

HSDB 356

M0431

[SMe2]

RP18263

Sulfure de methyle [French]

C00580

LTBB002388

(CH3)2S

DTXSID9026398

LS-2960

methyl sulphide, dimethyl sulphide, exact-S, thiobismethane

OR000121

OR337379

STL481894

UN 1164

A838342

CHEBI:17437

AN-23841

ANW-36574

KB-76628

SC-26847

Dimethyl sulfide, >=99%, FCC

MFCD00008562

AI3-25274

RTR-024212

TR-024212

AKOS009031411

I09-0087

Q-100810

BRN 1696847

Dimethyl sulfide, anhydrous, >=99.0%

FEMA No. 2746

FT-0603084

Methane, 1,1'-thiobis-

75-18-3

Dimethyl sulfide, 99% 250ml

MCULE-4525381422

Dimethyl sulfide, redistilled, >=99%, FCC, FG

EINECS 200-846-2

31533-72-9

Dimethyl sulfide [UN1164] [Flammable liquid]

Dimethyl sulfide, >=95.0% (GC)

Dimethyl sulfide, natural, >=99%, FCC, FG

MolPort-003-928-951

Dimethyl sulfide [UN1164] [Flammable liquid]

13741-EP2269977A2

13741-EP2277865A1

13741-EP2280006A1

13741-EP2284171A1

13741-EP2287153A1

13741-EP2298767A1

13741-EP2305656A1

13741-EP2308851A1

13741-EP2308873A1

13741-EP2311820A1

13741-EP2314576A1

13741-EP2314587A1

13741-EP2316836A1

13838-EP2292595A1

13838-EP2295409A1

13838-EP2295426A1

13838-EP2295427A1

13838-EP2295437A1

13838-EP2298775A1

13838-EP2311820A1

13838-EP2316836A1

18767-EP2270003A1

18767-EP2272832A1

18767-EP2277848A1

18767-EP2292576A2

18767-EP2292597A1

18767-EP2301933A1

18767-EP2305672A1

18767-EP2308510A1

18767-EP2308838A1

18767-EP2308877A1

18767-EP2311827A1

18767-EP2314576A1

18767-EP2314587A1

47704-EP2280006A1

47704-EP2311811A1

80926-EP2295426A1

80926-EP2295427A1

80926-EP2305687A1

Dimethyl sulfide, puriss., >=99.0% (GC)

InChI=1/C2H6S/c1-3-2/h1-2H

4-01-00-01275 (Beilstein Handbook Reference)

IUPAC name

methylsulfanylmethane

SMILES

CSC

Inchi

InChI=1S/C2H6S/c1-3-2/h1-2H3

Formula

C₂H₆S

PubChem ID

1068

Molweight

62.13

LogP

1.22

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Sulfides Sulfide thioethers sulfur compounds

mVOC Specific Details

Volatilization

The Henry's Law constant for dimethyl sulfide has been measured as 1.61X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that dimethyl sulfide 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 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 3 days(SRC). Dimethyl sulfides's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of dimethyl sulfide from dry soil surfaces may exist(SRC) based upon a vapor pressure of 502 mm Hg(3).
Literature: (1) Gaffney, JS et al; Env Sci Tech 21: 519-23 (1987) (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. Vol 4. Design Inst Phys Prop Data, Amer Inst Chem Eng, NY, NY: Hemisphere Pub Corp (1989)

Soil Adsorption

The Koc of dimethyl sulfide is estimated as 6.3(SRC), using a water solubility of 22,000 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that dimethyl sulfide is expected to have very high mobility in soil.
Literature: (1) Suzuki T; J Comp-Aided Molec Des 5: 149-66 (1991) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm as of Oct 1, 2009. (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #Air-dried, unsterilized moist, and sterilized moist soils exposed to air initially containing 500 ppm dimethyl sulfide adsorbed an avg of 32, 308, and 10 ug dimethyl sulfide/g soil, respectively, in 15 days(1). Time required for complete sorption of dimethyl sulfide by moist soil from air initially containing 100 ppm dimethyl sulfide: soil 1 (Weller) - 1st exposure 150 min, 2nd exposure 100 min, 3rd exposure 95 min; soil 2 (Harps) - 1st exposure 45 min, 2nd exposure 24 min, 3rd exposure 19 min(1). These data suggest that moist soils have a greater tendency to adsorb dimethyl sulfide than dry soils, and that microbial activity in moist soils may be responsible for greater adsorption(1). When natural gas containing 0.5 pounds of dimethyl sulfide per million cubic feet of gas was passed through a bed of pulverized, dry, montmorillonite clay, dimethyl sulfide exhibited a fast breakthrough (2 hours) and a fast build-up rate in effluent gas (85% of influent concn 4 hours after breakthrough), suggesting that dimethyl sulfide does not adsorb to dry soils(2).
Literature: (1) Bremner JM, Banwart WL; Soil Biol Biochem 8: 79-83 (1976) (2) Williams RP; Oper Sect Proc - Am Gas Assoc pp. T29-T37 (1976)

Vapor Pressure

Pressure	Reference
502 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 8026

MS-MS Spectrum 6344 - EI-B (HITACHI M-80) Positive

MS-MS Spectrum 8024

MS-MS Spectrum 14697

MS-MS Spectrum 14696

MS-MS Spectrum 6343 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 6345 - EI-B (HITACHI M-80B) Positive

1D-NMR-Links

1D NMR Spectrum 1871 - Varian 500 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Burkholderia Ambifaria LMG 17828	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Burkholderia Ambifaria LMG 19182	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Burkholderia Ambifaria LMG 19467	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Alcaligenes Faecalis	n/a		Schulz and Dickschat, 2007
Bacteria	Alpha Proteobacteria Group	n/a		Schulz and Dickschat, 2007
Bacteria	AMI 386	na	breathing zone of a waste collection worker	Wilkins, 1996
Bacteria	Clostridium Sp.	n/a		Stotzky and Schenk, 1976
Bacteria	Collimonas Fungivorans Ter331	n/a		Garbeva et al., 2013
Bacteria	Collimonas Pratensis Ter91	n/a		Garbeva et al., 2013
Bacteria	Desulfovibrio Acrylicus	n/a		Schulz and Dickschat, 2007
Bacteria	Gamma Proteobacteria	n/a		Schulz and Dickschat, 2007
Bacteria	Lactobacillus Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Lactococcus Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Paenibacillus Sp. P4	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
Bacteria	Parasporobacterium Paucivorans	n/a		Schulz and Dickschat, 2007
Bacteria	Pedobacter Sp. V48	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
Bacteria	Pseudomonas Aeruginosa PA01	stimulates growth of Aspergillus fumigatus	na	Briard et al., 2016
Bacteria	Pseudomonas Flureorescens SBW25			Cheng et al. 2016
Bacteria	Pseudonocardia Thermophila DSM 43832	na	soil	Wilkins, 1996
Bacteria	Ralstonia Solanacearum	na	na	Spraker et al., 2014
Bacteria	Saccharomonospora Rectivirgula DSM 43113	na	soil	Wilkins, 1996
Bacteria	Serratia Plymuthica PRI-2C	na	maize rhizosphere, Netherlands	Garbeva et al., 2014
Bacteria	Serratia Sp. DM1	the results led us to propose a possible new direct long-distance mechanism of action for WT antagonistic F. oxysporum that is mediated by vocs		Minerdi et al., 2009
Fungi	Fusarium Sp.			Brock et al. 2011
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Sp.			Larsen 1998
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 Magnatum	n/a	Italian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)	Gioacchini et al., 2008
Fungi	Tuber Melanosporum	n/a	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	Mycobacterium Bovis	n/a		MCNerney et al., 2012
Bacteria	Pseudomonas Putida KT 2442	na	na	Schoeller et al., 1997
Fungi	Tuber Aestivum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Tuber Melanosporum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Bacteria	Clostridium Difficile R002	na	stool specimens, from patients infected with clostridium difficile	Kuppusami et al., 2015
Bacteria	Clostridium Difficile R013	na	stool specimens, from patients infected with clostridium difficile	Kuppusami et al., 2015
Bacteria	Clostridium Difficile R014/R020	na	stool specimens, from patients infected with clostridium difficile	Kuppusami et al., 2015
Bacteria	Clostridium Difficile R026	na	stool specimens, from patients infected with clostridium difficile	Kuppusami et al., 2015
Bacteria	Clostridium Difficile R027	na	stool specimens, from patients infected with clostridium difficile	Kuppusami et al., 2015
Bacteria	Clostridium Difficile R076	na	na	Kuppusami et al., 2015
Bacteria	Clostridium Difficile R087	na	stool specimens, from patients infected with clostridium difficile	Kuppusami et al., 2015
Bacteria	Enterobacter Agglomerans			Robacker and Lauzon 2002
Bacteria	Pseudomonas Aeruginosa		clinic	Preti., 2009
Fungi	Aspergillus Versicolor			Schleibinger et al.,2005
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Eurotium Amstelodami			Schleibinger et al.,2005
Fungi	Tuber Aestivum	n/a	Prof. Mattia 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 (UniversitÃƒÂ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Excavatum	n/a	Prof. Mattia Bentivenga (UniversitÃƒÂ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Magnatum	n/a	Prof. Mattia Bentivenga (UniversitÃƒÂ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Melanosporum	n/a	Prof. Mattia Bentivenga (UniversitÃƒÂ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Mesentericum	n/a	Prof. Mattia Bentivenga (UniversitÃƒÂ 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	Burkholderia Ambifaria LMG 17828	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Ambifaria LMG 19182	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Ambifaria LMG 19467	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Alcaligenes Faecalis	n/a	n/a
Bacteria	Alpha Proteobacteria Group	n/a	n/a
Bacteria	AMI 386	Nutrient agar CM3 + 50mg/l actidione	GC/MS
Bacteria	Clostridium Sp.	n/a	n/a
Bacteria	Collimonas Fungivorans Ter331	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Bacteria	Collimonas Pratensis Ter91	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Bacteria	Desulfovibrio Acrylicus	n/a	n/a
Bacteria	Gamma Proteobacteria	n/a	n/a
Bacteria	Lactobacillus Sp.	n/a	n/a
Bacteria	Lactococcus Sp.	n/a	n/a
Bacteria	Paenibacillus Sp. P4	sand containing artificial root exudates	GC/MS	No
Bacteria	Parasporobacterium Paucivorans	n/a	n/a
Bacteria	Pedobacter Sp. V48	sand containing artificial root exudates	GC/MS	No
Bacteria	Pseudomonas Aeruginosa PA01	minimal medium/ Brian medium	SPME-GC/MS	No
Bacteria	Pseudomonas Flureorescens SBW25	Kings B + rif,+kann; PDA	GC-Q-TOF-MS	no
Bacteria	Pseudonocardia Thermophila DSM 43832	Nutrient agar CM3	GC/MS
Bacteria	Ralstonia Solanacearum	Casamino Acid Peptone Glucose agar	SPME-GC/MS	No
Bacteria	Saccharomonospora Rectivirgula DSM 43113	Nutrient agar CM3	GC/MS
Bacteria	Serratia Plymuthica PRI-2C	sand containing artificial root exudates	GC/MS	No
Bacteria	Serratia Sp. DM1	LB medium	SPME/GC-MS
Fungi	Fusarium Sp.			no
Fungi	Penicillium Commune Pitt	MEA	GC/MS
Fungi	Penicillium Sp.			no
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 Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-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	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria	Pseudomonas Putida KT 2442	AB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid	GC-FID,GC/MS
Fungi	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)
Bacteria	Clostridium Difficile R002	brain heart infusion agar with 7% horse blood	PTR-ToF-MS	No
Bacteria	Clostridium Difficile R013	brain heart infusion agar with 7% horse blood	PTR-ToF-MS	No
Bacteria	Clostridium Difficile R014/R020	brain heart infusion agar with 7% horse blood	PTR-ToF-MS	No
Bacteria	Clostridium Difficile R026	brain heart infusion agar with 7% horse blood	PTR-ToF-MS	No
Bacteria	Clostridium Difficile R027	brain heart infusion agar with 7% horse blood	PTR-ToF-MS	No
Bacteria	Clostridium Difficile R076	brain heart infusion agar with 7% horse blood	PTR-ToF-MS	No
Bacteria	Clostridium Difficile R087	brain heart infusion agar with 7% horse blood	PTR-ToF-MS	No
Bacteria	Enterobacter Agglomerans			no
Bacteria	Pseudomonas Aeruginosa	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Fungi	Aspergillus Versicolor	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Chaetomium Globosum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Eurotium Amstelodami	ingrain wallpaper	GC/MS-SIM	Yes
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 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	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

3-methylbutan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Isobutylcarbinol

isopentylalcohol

Isopentylalkohol

ISOAMYLALCOHOL

Isopentanol

Alcool isoamylique

Fuseloel

Isoamylol

Isobutyl carbinol

Isopentyl alcohol

PHTQWCKDNZKARW-UHFFFAOYSA-N

Amylowy alkohol

Fermentation amyl alcohol

Iso-amylalkohol

Isoamyl alcohol

Isoamyl alkohol

isoamyl-alcohol

Alcool amilico

Primary isoamyl alcohol

3-methylbutanoI

3-Methylbutanol

Fusel Oil

AC1Q7CHF

Iso-amyl alcohol

potato-spirit oil

ACMC-1ADLL

Huile de fusel

i-Amyl Alcohol

Isoamyl alcohol, primary

3-Methylbutanol, analytical standard

DEM9NIT1J4

3-methyl butanol

3-methyl-Butanol

3-Metil-butanolo

AC1L1L9D

AC1Q1PG0

ISOAMYL ALCOHOL, ACS

Alcool isoamylique [French]

isopentan-1-ol

UNII-DEM9NIT1J4

Alcool amilico [Italian]

Amylowy alkohol [Polish]

Iso-amylalkohol [German]

Isoamyl alcohol (natural)

KSC175S7D

1-Hydroxy-3-Methylbutane

7340AF

Isoamyl alkohol [Czech]

NATURAL ISOAMYL ALCOHOL - TECHNICAL GRADE

NSC1029

NSC7905

CTK0H5971

HMDB06007

HSDB 605

I0289

Isoamyl alcohol (primary and secondary)

NATURAL ISOAMYL ALCOHOL P & F

QSPL 002

3-methylbutane-1-ol

CHEMBL372396

DB02296

Isopentyl alcohol (8CI)

2-Methyl-4-butanol

3-methyl 1-butanol

3-Methyl-1-butanol

3-Methylbutan-1-ol

C07328

CCRIS 8806

ZINC896830

DTXSID3025469

FEMA Number 2057

Jsp001579

LP092178

LS-2837

NSC 1029

NSC-1029

NSC-7905

OR034211

OR210114

STL282718

UNII-2NK7O363Q6 component PHTQWCKDNZKARW-UHFFFAOYSA-N

ZB015111

3-Metil-butanolo [Italian]

Butanol, 3-methyl-

CHEBI:15837

DSSTox_CID_5469

3-Methyl-1-butanol, analytical standard

AN-22920

ANW-18132

DSSTox_GSID_25469

Isoamyl alcohol (3-methyl butanol)

KB-70935

3-Methyl-Butan-1-Ol

DSSTox_RID_77799

LMFA05000108

Magnesium bis(3-methylbutan-1-olate)

Methyl-3-butan-1-ol

MFCD00002934

ZINC00896830

AI3-15288

Isoamyl alcohol, >=98%, FG

RTR-003692

TR-003692

3-METHYL-1-BUTANOL, REAG

AKOS000118739

FEMA No. 2057

FT-0616032

TRA-0206228

1-Butanol, 3-methyl-

3-Methyl-1-butanol, mixture of isomers

Butan-1-ol, 3-methyl

I14-14690

Z955123582

Isoamyl alcohol, natural, >=98%, FG

Tox21_302359

WLN: Q2Y1 & 1

123-51-3

F0001-0367

3-Methyl-1-butanol, 98%

3-METHYL-BUTAN-(1)-OL

6423-06-9

MCULE-7411270401

NCGC00255329-01

CAS-123-51-3

EINECS 204-633-5

EINECS 229-179-5

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

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

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

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

1973-EP2281899A2

1973-EP2316937A1

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

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

MolPort-001-793-103

123-51-3 (Parent)

74374-EP2269986A1

74374-EP2308857A1

74374-EP2380568A1

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

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

117932-EP2287147A2

117932-EP2298768A1

6423-06-9 (magnesium salt)

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

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

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

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

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

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

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

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

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

IUPAC name

3-methylbutan-1-ol

SMILES

CC(C)CCO

Inchi

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

Formula

(CH₃)₂CHCH₂CH₂OH

PubChem ID

31260

Molweight

88.15

LogP

1.09

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols Alcohol

mVOC Specific Details

Volatilization

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

Soil Adsorption

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

Vapor Pressure

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

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

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

Method

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

2-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)

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

2-phenylethanol

Mass-Spectra

Compound Details

Synonymous names

Hydroxyethylbenzene

Phenethylalcohol

Benzeneethanol

Benzylcarbinol

Benzylmethanol

betaphenylethyl alcohol

Benzenethanol

Phenylethanol

beta-Fenethylalkohol

Phenethanol

Phenylethyl alcohol

beta-Fenylethanol

beta-Phenylethanol

Phenethyl alcohol

WRMNZCZEMHIOCP-UHFFFAOYSA-N

2-Hydroxyethylbenzene

benzene-ethanol

Benzyl carbinol

beta-Phenylethyl alcohol

Mellol

PEL

Phenyl ethyl alcohol

2-PHENYLETHANOL

.beta.-Hydroxyethylbenzene

2-Phenethanol

2-Phenylethyl alcohol

AC1Q7CJQ

AC1Q7CJR

beta-PEA

2-Phenethyl alcohol

ACMC-1AZIH

b-pea

Phenethyl Alcohol-d5

Phenyl Ethanol(Natural)

.beta.-Fenethylalkohol

.beta.-Fenylethanol

.beta.-Phenylethanol

2-phenyl ethanol

2-PHENYL-ETHANOL

AC1L1LP9

AC1Q1HG6

beta-Fenethylalkohol [Czech]

.beta.-Phenethanol

.beta.-Phenylethyl alcohol

2-PEA

Methanol, benzyl-

Phenethyl alcohol (natural)

Phenylethyl Alcohol, pharmaceutical secondary standard; traceable to USP

Phenylethyl, beta- alcohol

SCHEMBL1838

.beta.-Phenethyl alcohol

2-Phenylethanol, USP

beta-Fenylethanol [Czech]

KSC237A2B

Phenylethyl alcohol (USP)

S992

PHENYLETHYL, B- ALCOHOL

BDBM85807

ML9LGA7468

P0084

W6811

WLN: Q2R

.beta.-PEA

AS00558

CHEMBL448500

DB02192

NE10237

Phenylethyl alcohol, United States Pharmacopeia (USP) Reference Standard

RL04267

1-Phenyl-2-ethanol

2-phenyl-1-ethanol

2-Phenylethan-1-Ol

bmse000659

C05853

D00192

HMS2093H05

HMS2233H06

HMS3374P04

HSDB 5002

UNII-ML9LGA7468

ZINC895934

2-(2-Hydroxyethyl)benzene

2-Phenylethanol, 99%

BC213746

DTXSID9026342

FEMA Number 2858

LS-2335

NSC_6054

NSC406252

NSC759116

OR034298

OR213561

OR262447

OR279817

SBB040879

STL281950

ZB015067

A832606

CHEBI:49000

DSSTox_CID_6342

Ethanol, 2-phenyl-

AC-18484

AK-59815

AN-23631

ANW-13578

Caswell No. 655C

DSSTox_GSID_26342

EBD2219942

KB-59529

Rose oil (Salt/Mix)

SC-46713

STOCK1N-73254

DSSTox_RID_78104

MFCD00002886

ZINC00895934

AI3-00744

CCG-213419

NSC 406252

NSC-406252

NSC-759116

RTR-037232

ST50214476

TR-037232

AKOS000249688

EPA Pesticide Chemical Code 001503

I01-4509

Q-200318

BRN 1905732

FEMA No. 2858

MLS001066349

MLS001336026

SMR000059156

60-12-8

Z234896351

EN300-19347

ETHYL, 2-HYDROXY-1-PHENYL-

Tox21_113544

Tox21_201322

Tox21_303383

F0001-1575

Phenethyl alcohol, >=99%, FCC, FG

.beta.-P.E.A.

CAS_60-12-8

CAS-60-12-8

1321-27-3

MCULE-8439044075

NCGC00166215-01

NCGC00166215-02

NCGC00166215-03

NCGC00166215-05

NCGC00257347-01

NCGC00258874-01

AB00698274_05

EINECS 200-456-2

Pharmakon1600-01505398

2-Phenylethanol, 98% 250g

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

SR-01000763553

Tox21_113544_1

SBI-0206858.P001

2-Phenylethanol, >=99.0% (GC)

MolPort-000-872-041

12472-EP2287158A1

12472-EP2311801A1

12472-EP2316826A1

12472-EP2372017A1

37330-EP2284157A1

37330-EP2311802A1

37330-EP2311803A1

37330-EP2371814A1

47427-EP2295426A1

47427-EP2295427A1

47427-EP2305673A1

47427-EP2308877A1

47427-EP2311834A1

47427-EP2374783A1

66877-EP2270505A1

66877-EP2281823A2

66877-EP2292612A2

66877-EP2295406A1

66877-EP2298731A1

66877-EP2298772A1

66877-EP2308839A1

196135-EP2272972A1

196135-EP2272973A1

196135-EP2277872A1

SR-01000763553-2

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

0DE4CADC-AB8A-4038-BD6F-EBD009885652

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

IUPAC name

2-phenylethanol

SMILES

C1=CC=C(C=C1)CCO

Inchi

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

Formula

C₈H₁₀O

PubChem ID

6054

Molweight

122.167

LogP

1.49

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Alcohols Alcohol

mVOC Specific Details

Volatilization

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

Soil Adsorption

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

Vapor Pressure

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

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

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

Method

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

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)

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)

2-methylbutanoic Acid

Mass-Spectra

Compound Details

Synonymous names

Ethylmethylacetate

Methylbutyricacid

Ethylmethylacetic acid

Methylethylacetic acid

cavity conditioner

Methylbutyric acid

WLAMNBDJUVNPJU-UHFFFAOYSA-N

alpha-Methylbutyric acid

GC Conditioner

2-Ethylpropionate

2-Methylbutyrate

2-methylbutans

Active valeric acid

Methyl butyric acid

2-Ethylpropionic acid

2-Methylbutanoic acid

AC1Q5RQD

alpha-methyl butyric Acid

2-Methybutyric acid

2-METHYLBUTYRIC ACID

DL-2-Methylbutyrate

ethyl methyl acetic acid

NATURAL 2-METHYLBUTYRIC ACID

2-Methyl Butyrate

AC1L1QQ8

AC1Q2S2W

ACMC-20apgr

butane-2-carboxylic acid

Valeric acid, active

.alpha.-Methylbutyric acid

2-methyl-butanoic acid

2-Methylbutyric acid, analytical standard

DL-2-Methylbutyric acid

PAA170

PAA20 cpd

PAA60 cpd

2-Methyl butyric acid

2-methyl-butyric acid

Carbomer 941

carbomer-934

Carbopol 910

Carbopol 934

Carbopol 974P

KSC174S5L

Pemulen TR-1

Pemulen TR-2

2-Methyl-Butyric Acid Anion

Butanoic acid, methyl-

D-2-Methyl Butyrate

DL-2-Methy Butyrate

NSC7304

SCHEMBL49960

Carbomer 1342

Carbopol 1342

CTK0H4955

DL-ALPHA-METHYL-N-BUTYRIC ACID

HMDB02176

M0181

Butanoicacid, 2-methyl-

D-2-Methyl Butyric acid

DL-2-Methy Butyric acid

RP18771

VC31128

2-Methylbutyric acid (natrual)

C18319

HMS2270O06

LTBB002136

AM802977

CHEMBL1160012

DTXSID5021621

LS-2915

NSC 7304

NSC-7304

OR129719

OR129720

OR206578

2-METHYLBUTANOIC ACID (DL)

2-Methylbutyric acid (VAN)

A811487

CHEBI:37070

DSSTox_CID_1621

Nat. 2-Methyl Butyric Acid

2-Methylbutyric acid, 98%

AB1011869

AK-77434

AN-21587

AN-22760

AN-49786

ANW-16971

Butanoic acid, 2-methyl-

DSSTox_GSID_21621

KB-25100

LS-14739

Polymer of acrylic acid, cross-linked with allyl ethers of pentaerythritol

SC-22738

TRA0047814

Butyric acid, 2-methyl-

DSSTox_RID_76241

LMFA01020072

MFCD00002669

AI3-24202

CS-W001942

DB-003300

KB-231694

RTR-032178

RTR-033536

ST24028102

TR-032178

TR-033536

(1)-2-Methylbutyric acid

AKOS000121120

AKOS016843247

Carbomer 934 [USAN]

Carbomer 934p [USAN]

Carbomer 940 [USAN]

I04-0220

J-509893

Polymer of acrylic acid, cross-linked with allyl ethers of sucrose or pentaerythritol

(+)-2-methylbutanoic acid

(RS)-2-methyl-butyric acid

BRN 1098537

FEMA No. 2695

FT-0604458

FT-0605255

FT-0671578

MLS001055480

SMR000112113

I04-12788

Polymer of 2-propenoic acid, cross-linked with allyl ethers of pentaerythritol

2-Methylbutyric acid, >=98%, FG

Tox21_201807

Tox21_303584

116-53-0

600-07-7

F0001-0289

Z1245580532

Polymer of 2-propenoic acid, cross-linked with allyl ethers of sucrose or pentaerythritol

MCULE-5615925204

NCGC00090971-01

NCGC00090971-02

NCGC00257513-01

NCGC00259356-01

Polymer of 2-propenoic acid, cross-linked with allyl ethers of sucrose

(+/-)-2-Methylbutyrate

2-Methylbutyric acid; ( inverted exclamation markA)-2-Methylbutyric acid

CAS-116-53-0

EINECS 204-145-2

EINECS 209-982-7

(+/-)-2-Methylbutyric acid

MolPort-001-779-742

MolPort-039-193-764

Butyric acid, 2-methyl- (6CI,8CI)

(.+/-.)-2-Methylbutanoic acid

Butanoic acid, 2-methyl-, (S)-

Polymer of acrylic acid, cross-linked with allyl ethers of pentaerythritol. Molecular weight is approximately 750,000

4-02-00-00889 (Beilstein Handbook Reference)

Butanoic acid, 2-methyl-, (+ -)

Polymer of acrylic acid, cross-linked with allyl ethers of sucrose or pentaerythritol. Molecular weight is approximately 3,000,000

(+/-)-2-Methylbutyric acid, natural, >=98%, FG

Polymer of acrylic acid, cross-linked with allyl ethers of sucrose. Molecular weight is approximately 3,000,000

The viscosity of a neutralized 1.0 percent aqueous dispersion of Carbomer 1342 is between 9,500 and 26,500 centipoises

IUPAC name

2-methylbutanoic acid

SMILES

CCC(C)C(=O)O

Inchi

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

Formula

C₅H₁₀O₂

PubChem ID

8314

Molweight

102.133

LogP

1.46

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids esters

mVOC Specific Details

MS-Links

MS-MS Spectrum 6341 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 10691

MS-MS Spectrum 17365

MS-MS Spectrum 10692

1D-NMR-Links

1D NMR Spectrum 1860 - Varian 500 MHz 1H NMR

1D NMR Spectrum 3810

1D NMR Spectrum 4075

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Staphylococcus Aureus	n/a		Preti et. al., 2009
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Bacteria	Staphylococcus Aureus	n/a		Hettinga et al., 2008
Bacteria	Clostridium Difficile		outbreak 2006 UK	Rees et al 2016
Bacteria	Lactobacillus Paracasei LSL 248	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Staphylococcus Aureus		National collection of type cultures (NCTC) UK	Tait et al., 2014
Bacteria	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Bacteria	Staphylococcus Sciuri	attract Episyrphus balteatus; induced E. balteatus oviposition	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al., 2011
Bacteria	Staphylococcus Xylosus	n/a		Schulz and Dickschat, 2007
Fungi	Aspergillus Ustus			Polizzi et al., 2012
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	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Fungi	Muscodor Albus			Ezra et al. 2006
Fungi	Penicillium Spp			Ezra et al. 2006
Fungi	Polysporus Sulfureus			Ezra et al. 2006
Bacteria	Corynebacterium Striatum RV2		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Striatum V6894		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis ATCC 12228			Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis ATCC 14990		clinical isolate,nose	Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis DSM 3269		clinical isolate,catheter	Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis RP62A		clinical isolate,catheter	Lemfack et al. 2016
Bacteria	Staphylococcus Haemolyticus CCM 2729		clinical isolate,human skin	Lemfack et al. 2016
Bacteria	Staphylococcus Intermedius 9S		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Saccharolyticus B5709		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi DSMZ 4807		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi H34		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi V431		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri ATCC 29061		Southernflying squirrel skin	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri H4286		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri OR		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri V405		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri Y		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Warneri CCM 2730		clinical isolate,human skin	Lemfack et al. 2016
Bacteria	Collimonas Pratensis TER91	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2018

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Staphylococcus Aureus	Blood agar/chocolate blood aga	HS-SPME/GC-MS
Bacteria	Serratia Spp. B675	n/a	n/a
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Bacteria	Staphylococcus Aureus	Milk	HS-SPME/GC-MS
Bacteria	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Bacteria	Lactobacillus Paracasei LSL 248	curd-based broth medium	GC/MS	Yes
Bacteria	Staphylococcus Aureus	blood/choclate agar	GC-Ms flame photometric detector	no
Bacteria	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Bacteria	Staphylococcus Sciuri	874 liquid medium	SPME-GC/MS
Bacteria	Staphylococcus Xylosus	n/a	n/a
Fungi	Aspergillus Ustus	malt extract agar (MEA), wallpaper, plasterboard	SPME/GC-MS
Bacteria	Azospirillum Brasilense Cd	TSA	SPME-GC	no
Bacteria	Bacillus Pumilus ES4	TSA	SPME-GC	no
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Fungi	Muscodor Albus			no
Fungi	Penicillium Spp			no
Fungi	Polysporus Sulfureus			no
Bacteria	Corynebacterium Striatum RV2	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Striatum V6894	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis ATCC 12228	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis ATCC 14990	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis DSM 3269	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis RP62A	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Haemolyticus CCM 2729	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Intermedius 9S	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Saccharolyticus B5709	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi DSMZ 4807	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi H34	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi V431	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri ATCC 29061	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri H4286	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri OR	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri V405	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri Y	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Warneri CCM 2730	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Collimonas Pratensis TER91	sand containing artificial root exudates	GC/MS	No
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.

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)

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

2-methylthiolan-3-one

Mass-Spectra

Compound Details

Synonymous names

blackberry thiophenone

YMZZPMVKABUEBL-UHFFFAOYSA-N

AC1L1VOS

2-Methyl-3-oxotetrahydrothiophene

2-Methyltetrahydrothiophene-3-one

2-Methyl-3-tetrahydrothiophenone

2-Methyltetrahydrothiophen-3-one

2-Methytetrahydrothiophen-3-one

KSC490E3B

2-methyl tetrahydrothiophen-3-one

ACMC-1C18M

6512AA

2-Methylthiolan-3-one

2-Methyl-3-thiolanone

Dihydro-2-methyl-3-thiophenone

CTK3J0230

M1839

NE11192

SCHEMBL441187

HE019828

SY003998

HE377731

Jsp002220

CHEBI:87506

AN-18477

KB-25138

ANW-20181

AK-58634

AB1001831

2-Methyltetrahydrothiophen-3-one, >=97%

2-Methyldihydro-3(2H)-thiophenone

2-Methyldihydrothiophen-3(2H)-one

MFCD00078280

ST24040895

DB-003629

ST51053516

RT-002151

Q-100144

I09-0483

AKOS005207154

Thiolan-3-one, 2-methyl

FT-0613086

FEMA No. 3512

Dihydro-2-methylthiophen-3(2H)-one

Dihydro-2-methyl-3(2H)-thiophenone

2-Methyltetrahydrothiophen-3-one, >=97%, FG

xI-Dihydro-2-methyl-3(2H)-thiophenone

Dihydro-3(2H)-thiophenone, 2-methyl

6694-77-5

EINECS 237-183-3

PHENOXATHIIN,2-CHLORO-8-(2-NITROETHENYL)-

74015-70-6

13679-85-1

Thiophen-3(2H)-one, dihydro-2-methyl

3(2H)-Thiophenone, dihydro-2-methyl-

MolPort-003-960-135

2-Methyl-4,5-dihydro-3(2H)-thiophenone

4,5-Dihydro-2-methylthiophen-3(2H)-one

4,5-dihydro-2-methyl-3(2H)-thiophenone

IUPAC name

2-methylthiolan-3-one

SMILES

CC1C(=O)CCS1

Inchi

InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3

Formula

C₅H₈OS

PubChem ID

61664

Molweight

116.18

LogP

1.12

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Sulfides Ketones sulfur compounds thioethers

mVOC Specific Details

MS-Links

MS-MS Spectrum 58134

MS-MS Spectrum 113996

MS-MS Spectrum 58135

MS-MS Spectrum 113994

MS-MS Spectrum 58136

MS-MS Spectrum 113995

MS-Links

GC-MS Spectrum 2936

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Staphylococcus Xylosus	n/a		Schulz and Dickschat, 2007
Bacteria	Mycobacterium Bovis BCG		clinical isolate,abscess,bladder cancer	Mellors et al. 2017

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Staphylococcus Xylosus	n/a	n/a
Bacteria	Mycobacterium Bovis BCG	7H9 broth, Tween 80, glycerol	TenaxGC,Chromosorb,HS-SPME, GC-MS	no

Results for: Species: Mycobacterium bovis Signature

Methylsulfanylmethane

Compound Details

mVOC Specific Details

3-methylbutan-1-ol

Compound Details

mVOC Specific Details

2-methylpropan-1-ol

Compound Details

mVOC Specific Details

2-phenylethanol

Compound Details

mVOC Specific Details

Butan-2-one

Compound Details

mVOC Specific Details

2-methylbutanoic Acid

Compound Details

mVOC Specific Details

2-methylbutan-1-ol

Compound Details

mVOC Specific Details

2-methylthiolan-3-one

Compound Details

mVOC Specific Details

Results for:
Species: Mycobacterium bovis

Signature