Results for:
Species: Salinispora tropica CNB-440

Signature

Diphenylmethanone

Mass-Spectra

Compound Details

Synonymous names

diphenylmethanone

alpha-Oxodiphenylmethane

Benzoylbenzene

Diphenylketone

BENZOPHENONE

phenylketone

Benzophenon

Benzophenone Flakes

BENZOPHE

Benzophenon krist

Diphenyl-methanon

diphenyl-methanone

meta-benzophenone

RWCCWEUUXYIKHB-UHFFFAOYSA-N

alpha-Oxoditane

Benzophenone FCC

Benzophenone, analytical standard

Diphenyl ketone

Phenyl ketone

Kayacure bp

Ph2CO

.alpha.-Oxodiphenylmethane

1dzp

AC1Q5CWD

Ketone, diphenyl

Benzophenone, pharmaceutical secondary standard; traceable to PhEur

AC1L1F6B

Methanone, diphenyl-

.alpha.-Oxoditane

Benzene, benzoyl-

WLN: RVR

Benzophenone, European Pharmacopoeia (EP) Reference Standard

KSC174M3P

UPCMLD-DP071

ACMC-20aj4t

BENZOPHENONE (DIPHENYL-KETONE)

BENZOPHENONE (8CI)

CHEMBL90039

NSC8077

PubChem20909

SCHEMBL17745

701M4TTV9O

B0083

BDBM22726

Benzophenone, United States Pharmacopeia (USP) Reference Standard

CCRIS 629

CTK0H4637

Adjutan 6016

AS01184

BIDD:ER0022

BIDD:PXR0008

DB01878

LS-619

NE10260

RP24333

Benzophenone, purified by sublimation, >=99%

C06354

FEMA 2134

HMS2268A24

HSDB 6809

UNII-701M4TTV9O

ZINC968233

DTXSID0021961

NSC 8077

NSC-8077

OR002968

OR208009

OR208010

SBB040865

STL363250

ZB015526

CHEBI:41308

DSSTox_CID_1961

AB1002070

AN-43310

BP-21212

Caswell No. 081G

DSSTox_GSID_21961

EBD2761160

KB-75396

LABOTEST-BB LTBB001874

SC-65188

TRA0083729

DSSTox_RID_76429

MFCD00003076

ZINC00968233

AI3-00754

Benzophenone, ReagentPlus(R), >=99%

DB-061602

RTR-023462

ST50214455

TIMTEC-BB SBB040865

AKOS000119029

Benzophenone, ReagentPlus(R), 99%

EPA Pesticide Chemical Code 000315

I14-8023

Q-200691

UPCMLD-DP071:001

FEMA No. 2134

FT-0622720

FT-0693251

Melting point standard 47-49C, analytical standard

METHANONE, DIPHENYL- (9CI)

MLS001055400

SMR000112143

Benzophenone, >=99%, FCC, FG

Benzophenone, for synthesis, 98.0%

Benzophenone, 99% 250g

OTAVA-BB 1043895

Tox21_113465

Tox21_202425

Tox21_300058

119-61-9

Benzophenone, SAJ first grade, >=99.0%

Benzophenone, Vetec(TM) reagent grade, 98%

F0001-0309

METTLER-TOLEDO(R) CALIBRATION SUBSTANCE ME 18870

Z1245792986

AKOS BBS-00004333

MCULE-7496069620

NCGC00090787-01

NCGC00090787-03

NCGC00090787-04

NCGC00090787-05

NCGC00090787-06

NCGC00090787-07

NCGC00090787-08

NCGC00254183-01

NCGC00259974-01

CAS-119-61-9

EINECS 204-337-6

Tox21_113465_1

852361-03-6

Benzophenone, purum, >=99.0% (GC)

MolPort-000-872-026

Mettler-Toledo Calibration substance ME 18870, Benzophenone, for the calibration of the thermosystem 900, traceable to primary standards (LGC)

3-((R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine

InChI=1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10

Microorganism:

Yes

IUPAC name

diphenylmethanone

SMILES

C1=CC=C(C=C1)C(=O)C2=CC=CC=C2

Inchi

InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

Formula

C₆H₅COC₆H₅

PubChem ID

3102

Molweight

182.222

LogP

3.43

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Ketones

mVOC Specific Details

Volatilization

The Henry's Law constant for benzophenone is estimated as 1.9X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 1.93X10-3 mm Hg(1), and water solubility, 137 mg/L(2). This Henry's Law constant indicates that benzophenone is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 15 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 110 days(SRC). Benzophenone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzophenone is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Chemical Properties Handbook: Physical, Thermodynamic, Environmental, Transport, Safety, and Health Related Properties for Organic and Inorganic Chemicals. New York, NY: McGraw-Hill p.117 (1999) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed. Boca Raton, FL: CRC Press, p. 939 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

The Kd for benzophenone was measured to be 2.71 on a red earth soil from Australia with an organic matter content of 1.09%(1), corresponding to a Koc of about 430(SRC). The average Koc value from three soils was measured to be 517(2). According to a classification scheme(3), these Koc values suggest that benzophenone is expected to have moderate to low mobility in soil. Benzophenone was detected (concentration below 0.500 ug/L) in both the treated effluent applied at the top of a 2.4 m long, 32.5 cm diameter soil column and in the drainage collected from the bottom of the column after 23 days(4).
Literature: (1) Briggs GG; J Agric Food Chem 29: 1050-9 (1981) (2) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Cordy GE et al; Ground Water Monit Remed 24: 58-69 (2004)

Vapor Pressure

Pressure	Reference
1.93X10-3 mm Hg at 25 deg C (est)	Yaws CL; Chemical Properties Handbook: Physical, Thermodynamic, Environmental, Transport, Safety, and Health Related Properties for Organic and Inorganic Chemicals. New York: McGraw-Hill p.117 (1999)

MS-Links

MS-MS Spectrum 148792

MS-MS Spectrum 86488

MS-MS Spectrum 148793

MS-MS Spectrum 148791

MS-MS Spectrum 86489

MS-MS Spectrum 86487

1D-NMR-Links

1D NMR Spectrum 2179 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 2868 - NEVA 15.09 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a

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

Microorganism:

Yes

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

2-methylpropanoic Acid

Mass-Spectra

Compound Details

Synonymous names

Dimethylacetate

Isobuttersaeure

Isobutyricacid

alpha-Methylpropanoate

alpha-Methylpropionate

Isobutanoate

Dimethylacetic acid

Isobutyrate

Isopropylformic acid

Kyselina isomaselna

methylpropionic acid

a-Methylpropanoate

a-Methylpropionate

alpha-Methylpropanoic acid

alpha-Methylpropionic acid

KQNPFQTWMSNSAP-UHFFFAOYSA-N

2-Methylpropionsaeure

Isobutanoic acid

ISOBUTYRIC ACID

isopropyl carboxylic acid

a-Methylpropanoic acid

a-Methylpropionic acid

NATURAL ISOBUTYRIC ACID

alpha-isobutyric acid

ALQ

ISB

iso-Butyrate

2-Propanecarboxylic acid

i-butyrate

Isobutyric acid, analytical standard

Nat.Isobutyric Acid

1iup

2-Methylpropanoic acid

2-Methylpropionic acid

AC1L1MVA

AC1Q5RPW

Iso-butyric acid

i-Butyric acid

.alpha.-Methylpropanoic acid

.alpha.-Methylpropionic acid

iso-C3H7COOH

2-methyl propanoic acid

2-methyl-propanoic acid

2-METHYL-PROPIONIC ACID

Kyselina isomaselna [Czech]

AC1Q1O87

Cenex RP b2

GTPL1060

Isobutyric acid (natural)

K400

KSC489M7N

Tenox EBP 2

Tenox IBP 2

Tenox IBP-2

2,2-dimethylacetic acid

Acetic acid, dimethyl-

UN2529

CTK3I9676

HMDB01873

I0103

2-Methyl Propionic Acic, Natural

ACMC-209ph0

CHEMBL108778

DB02531

Isobutyric acid, 99%

Methylpropanoic acid, 2-

NSC62780

Propanoic acid,2-methyl-

RP18490

WLN: QVY1&1

8LL210O1U0

bmse000439

C02632

HSDB 5228

ZINC901420

BBL011415

DTXSID4021636

Isobutyric acid, certified reference material, TraceCERT(R)

LS-2857

OR034208

OR249586

OR281996

OR342159

STL146521

Tenox IBP-2 Grain Pr

UN 2529

CHEBI:16135

DSSTox_CID_1636

UNII-8LL210O1U0

AN-23989

ANW-37282

Caswell No. 503AA

DSSTox_GSID_21636

KB-77935

NSC 62780

NSC-62780

Propanoic acid, 2-methyl-

Propionic acid, 2-methyl-

SC-23341

BB_SC-6843

DSSTox_RID_76250

LMFA01020071

MFCD00002658

AI3-24260

RTR-032122

Tenox IBP-2 Grain Pr.

TR-032122

AKOS000118733

EPA Pesticide Chemical Code 101502

BRN 0635770

FEMA No. 2222

FT-0625068

79-31-2

I14-10607

Z955123672

ETHYL, 1-CARBOXY-1-METHYL-

Tox21_201207

F2191-0099

PROPOXY, 2-METHYL-1-OXO-

CAS-79-31-2

Isobutyric acid, >=99%, FCC, FG

2597-39-9

MCULE-7783770647

NCGC00248957-01

NCGC00258759-01

EINECS 201-195-7

Isobutyric acid [UN2529] [Flammable liquid]

Isobutyric acid, natural, >=99%, FCC, FG

MolPort-001-783-185

996-30-5 (hydrochloride salt)

11047-EP2269610A2

11047-EP2270003A1

11047-EP2272841A1

11047-EP2275401A1

11047-EP2277848A1

11047-EP2289510A1

11047-EP2295055A2

11047-EP2298763A1

11047-EP2298772A1

11047-EP2308839A1

11047-EP2308858A1

11047-EP2311453A1

11047-EP2311816A1

11047-EP2311817A1

11047-EP2311822A1

11047-EP2316457A1

11047-EP2316458A1

11047-EP2316825A1

11047-EP2316826A1

11047-EP2316827A1

11047-EP2316828A1

11047-EP2371803A1

11047-EP2374538A1

11047-EP2374787A1

11047-EP2377843A1

88696-EP2287158A1

88696-EP2289876A1

88696-EP2295411A1

88696-EP2298777A2

88696-EP2305825A1

Isobutyric acid [UN2529] [Flammable liquid]

533-90-4 (calcium salt)

19455-20-0 (potassium salt)

22228-82-6 (ammonium salt)

Isobutyric acid, puriss. p.a., >=99.5%

4-02-00-00843 (Beilstein Handbook Reference)

InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6

Microorganism:

Yes

IUPAC name

2-methylpropanoic acid

SMILES

CC(C)C(=O)O

Inchi

InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

Formula

(CH₃)₂CHCOOH

PubChem ID

6590

Molweight

88.106

LogP

1.02

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids

mVOC Specific Details

Volatilization

A pKa of 4.84(1) indicates isobutyric acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Isobutyric acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.81 mm Hg(3).
Literature: (1) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals 4 NY: Hemisphere Pub Corp (1989)

Soil Adsorption

The Koc of isobutyric acid is estimated as 77(SRC), using a log Kow of 0.94(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isobutyric acid is expected to have high mobility in soil. The pKa of isobutyric acid is 4.84(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

Vapor Pressure

Pressure	Reference
1.81 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 180481

MS-MS Spectrum 1763 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 1764 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5529 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 5530 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 180480

MS-MS Spectrum 180482

MS-MS Spectrum 5527 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 1762 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5531 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 178164

MS-MS Spectrum 178165

MS-MS Spectrum 5528 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 178166

1D-NMR-Links

1D NMR Spectrum 1771 - Varian 500 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Staphylococcus Aureus	n/a		Preti et. al., 2009
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Bacteria	Bacteroides Fragilis	Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.		Hinton and Hume, 1995
Bacteria	Veillonella Spp.	Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.		Hinton and Hume, 1995
Bacteria	Bacteroides Distasonis	n/a		Wiggins et al., 1985
Bacteria	Bacteroides Fragilis		clinical exudates	Julak et al. 2003
Bacteria	Bacteroides Pyogenes		clinical exudates	Julak et al. 2003
Bacteria	Bacteroides Thetaiotamicron	n/a		Wiggins et al., 1985
Bacteria	Bacteroides Vulgatus	n/a		Wiggins et al., 1985
Bacteria	Clostridium Bifermentans		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Difficile		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Perfringens		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Ramosum		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Septicum		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Sp.	n/a		Stotzky and Schenk, 1976
Bacteria	Clostridium Sporogenes	n/a		Wiggins et al., 1985
Bacteria	Enterobacter Cloacae		clinical exudates	Julak et al. 2003
Bacteria	Eubacterium Lentum		clinical exudates	Julak et al. 2003
Bacteria	Peptococcus Niger		clinical exudates	Julak et al. 2003
Bacteria	Peptostreptococcus Anaerobicus		clinical exudates	Julak et al. 2003
Bacteria	Peptostreptococcus Asaccharolyticus		clinical exudates	Julak et al. 2003
Bacteria	Peptostreptococcus Prevotii		clinical exudates	Julak et al. 2003
Bacteria	Porphyromonas Gingivalis FDC381	n/a		Kurita-Ochiai et al., 1995
Bacteria	Porphyromonas Gingivalis W83	n/a		Kurita-Ochiai et al., 1995
Bacteria	Prevotella Intermedia ATCC 25261	n/a		Kurita-Ochiai et al., 1995
Bacteria	Prevotella Loescheii ATCC 15930	n/a		Kurita-Ochiai et al., 1995
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Fungi	Boletus Variegatus	n/a		Stotzky and Schenk, 1976
Fungi	Muscodor Albus			Ezra et al. 2004
Fungi	Penicillium Spp			Ezra et al. 2004
Fungi	Polysporus Sulfureus			Ezra et al. 2004
Bacteria	Staphylococcus Xylosus	n/a		Schulz and Dickschat, 2007
Bacteria	Clostridium Difficile		outbreak 2006 UK	Rees et al 2016
Fungi	Muscodor Crispans	n/a		Mitchell et al., 2010
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Staphylococcus Aureus	Blood agar/chocolate blood aga	HS-SPME/GC-MS
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Bacteria	Bacteroides Fragilis	n/a	n/a
Bacteria	Veillonella Spp.	n/a	n/a
Bacteria	Bacteroides Distasonis	n/a	n/a
Bacteria	Bacteroides Fragilis	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Bacteroides Pyogenes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Bacteroides Thetaiotamicron	n/a	n/a
Bacteria	Bacteroides Vulgatus	n/a	n/a
Bacteria	Clostridium Bifermentans	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Difficile	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Perfringens	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Ramosum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Septicum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Sp.	n/a	n/a
Bacteria	Clostridium Sporogenes	n/a	n/a
Bacteria	Enterobacter Cloacae	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Eubacterium Lentum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptococcus Niger	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptostreptococcus Anaerobicus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptostreptococcus Asaccharolyticus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptostreptococcus Prevotii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Porphyromonas Gingivalis FDC381	n/a	n/a
Bacteria	Porphyromonas Gingivalis W83	n/a	n/a
Bacteria	Prevotella Intermedia ATCC 25261	n/a	n/a
Bacteria	Prevotella Loescheii ATCC 15930	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Fungi	Boletus Variegatus	n/a	n/a
Fungi	Muscodor Albus			no
Fungi	Penicillium Spp			no
Fungi	Polysporus Sulfureus			no
Bacteria	Staphylococcus Xylosus	n/a	n/a
Bacteria	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Fungi	Muscodor Crispans	potato dextrose agar	SPME-GC-MS
Fungi	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS

Methyl Benzoate

Mass-Spectra

Compound Details

Synonymous names

Methyl benzenecarboxylate

Methylbenzoate

Methylester kyseliny benzoove

QPJVMBTYPHYUOC-UHFFFAOYSA-N

benzoic acid methylester

Clorius

METHYL BENZOATE

benzoic acid methyl

Methyl benzoate, analytical standard

Niobe oil

Oniobe oil

Oxidate le

benzoic acid methyl ester

Essence of niobe

Oil of niobe

AC1L1O4G

ACMC-20aioi

Methyl ester of benzoic acid

Methylester kyseliny benzoove [Czech]

Benzoic acid, methyl ester

METHYL BENZOATE-CARBONYL-13C

SCHEMBL7200

KSC487A6F

Methyl benzoate (natural)

CHEMBL16435

NSC9394

UN2938

WLN: 1OVR

B0074

CTK3I7062

METHYL,(BENZOYLOXY)-

ACT10969

Methyl benzoate, 99%

RP20261

6618K1VJ9T

C20645

CCRIS 5851

HSDB 5283

ZINC156868

BBL010502

DTXSID5025572

LS-1945

NSC 9394

NSC-9394

OR033951

OR271133

OR377905

SBB058212

SCHEMBL4790973

STK021498

UN 2938

ZB006457

A844641

CHEBI:72775

DSSTox_CID_5572

UNII-6618K1VJ9T

AJ-13898

AK-98161

AN-42658

ANW-75136

DSSTox_GSID_25572

KB-54731

SC-18079

SCHEMBL10330498

TRA0079771

BB_SC-7167

DSSTox_RID_77836

MFCD00008421

ZINC00156868

AI3-00525

RTC-060464

ST24031184

ST51015549

TC-060464

AKOS000120640

I01-2293

J-522592

Z19825577

FEMA No. 2683

FT-0622713

MLS001050185

SMR001216584

93-58-3

Methyl benzoate, >=99% (GC)

Tox21_201832

Tox21_303198

F0001-2239

CAS-93-58-3

Methyl benzoate, >=98%, FCC, FG

Methyl benzoate, for synthesis, 98.0%

MCULE-3681534655

NCGC00091665-01

NCGC00091665-02

NCGC00256939-01

NCGC00259381-01

EINECS 202-259-7

Methyl benzoate, natural, >=98%, FCC, FG

MolPort-001-783-861

1082718-77-1

102027-EP2272817A1

102027-EP2275469A1

102027-EP2287940A1

102027-EP2289965A1

102027-EP2301983A1

102027-EP2371831A1

Methyl benzoate [UN2938] [Keep away from food]

InChI=1/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H

Microorganism:

Yes

IUPAC name

methyl benzoate

SMILES

COC(=O)C1=CC=CC=C1

Inchi

InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

Formula

C₈H₈O₂

PubChem ID

7150

Molweight

136.15

LogP

1.98

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Esters

mVOC Specific Details

Volatilization

The Henry's Law constant for methyl benzoate is estimated as 3.24X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.38 mm Hg(1), and water solubility, 2.1X10+3 mg/L(2). This Henry's Law constant indicates that methyl benzoate is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 22 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 14 days(SRC). Methyl benzoate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl benzoate is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.38 mm Hg(1).
Literature: (1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds New York, NY: Amer Inst for Phys Prop Data (1989) (2) Riddick JA et al; Organic Solvents 4th ed. New York, NY: Wiley (1986) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

The adsorption of methyl benzoate was determined by a modified version of the OECD guideline 106, a batch equilibrium method, in three soils with different characteristics: an acid forest soil (Podzol), an agricultural soil (Alfisol), and a sediment. The respective Freundlich constants, Kf (1/n), for the three soils were 8.64 (0.81), 1.29 (0.85), and 1.51 (0.84)(1). Koc values for the Podzol, Alfisol and sediment were 178, 103, and 95, respectively(1). Methyl benzoate also has a reported log Koc value of 2.10 (Koc = 126)(2). Using a structure estimation method based on molecular connectivity indices(3), the Koc of methyl benzoate can be estimated to be 70(SRC). According to a classification scheme(3), methyl benzoate is expected to have moderate to high mobility in soil.
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.38 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	Pseudomonas Syringae S22	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
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	Stigmatella Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Streptomyces Spp.	n/a		Schulz and Dickschat, 2007
Fungi				Dickschat 2018
Fungi	Cladosporium Sp. D-c-4	na	na	Naznin et al., 2014
Fungi	Phellinus Sp.	n/a		Stotzky and Schenk, 1976
Fungi	Phialophora Fastigiata Conant	na	na	Sunesson et al., 1995

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Pseudomonas Syringae S22	LB medium	GC/MS	Yes
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Stigmatella Sp.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Fungi				no
Fungi	Cladosporium Sp. D-c-4	na	SPME-GC/MS	No
Fungi	Phellinus Sp.	n/a	n/a
Fungi	Phialophora Fastigiata Conant	DG18	GC/MS

1,3-benzothiazole

Mass-Spectra

Compound Details

Synonymous names

Benzosulfonazole

benzothiazol

BENZOTHIAZOLE

benzthiazole

IOJUPLGTWVMSFF-UHFFFAOYSA-N

Benzothiazole, analytical standard

BOT

Vangard BT

BENZO[D]THIAZOLE

benzo[d]thiazol

AC1L1OA4

Benzothiazole, 96%

SCHEMBL8430

1,3-Benzothiazole

KSC486M5N

NSC8040

B0092

CTK3I6656

G5BW2593EP

W9729

ZINC19726

1,3-Benzothiazole #

ACMC-209rv5

CHEMBL510309

RP20214

1-Thia-3-azaindene

CCRIS 7893

HSDB 2796

UNII-G5BW2593EP

AC-3297

AK105881

Benzothiazole, >=96%, FG

DTXSID7024586

FEMA Number 3256

HE020667

HE419098

Jsp004380

LS-1973

MP-2108

NSC 8040

NSC-8040

SBB058513

SCHEMBL9304593

STL268890

ZB000761

CHEBI:45993

DSSTox_CID_4586

O-2857

AJ-08402

AK-72791

AN-13114

ANW-40383

BR-72791

CJ-00148

DSSTox_GSID_24586

KB-47702

SC-18067

ST2412661

TL8005981

TRA0008463

USAF EK-4812

BDBM50444460

DSSTox_RID_77458

MFCD00005775

ZINC00019726

AI3-05742

DB-057562

RTR-029662

ST51023425

TR-029662

AKOS000120178

Epitope ID:138946

I01-0420

Q-100900

WLN: T56 BN DSJ

BRN 0109468

FEMA No. 3256

FT-0622731

FT-0660763

FT-0689534

MLS001050134

SMR001216577

95-16-9

Tox21_201853

Tox21_303232

Benzothiazole, Vetec(TM) reagent grade, 96%

F0001-2268

Z1245735190

CAS-95-16-9

MCULE-5257468117

NCGC00091399-01

NCGC00091399-02

NCGC00257070-01

NCGC00259402-01

EINECS 202-396-2

128366-28-9

MolPort-001-779-851

11895-EP2269978A2

11895-EP2269985A2

11895-EP2269991A2

11895-EP2270010A1

11895-EP2270113A1

11895-EP2270505A1

11895-EP2272828A1

11895-EP2272832A1

11895-EP2272935A1

11895-EP2272972A1

11895-EP2272973A1

11895-EP2275105A1

11895-EP2275409A1

11895-EP2275411A2

11895-EP2276085A1

11895-EP2277858A1

11895-EP2277869A1

11895-EP2277872A1

11895-EP2280000A1

11895-EP2281563A1

11895-EP2281818A1

11895-EP2281824A1

11895-EP2284150A2

11895-EP2284151A2

11895-EP2284152A2

11895-EP2284153A2

11895-EP2284155A2

11895-EP2284156A2

11895-EP2284157A1

11895-EP2284164A2

11895-EP2284920A1

11895-EP2287140A2

11895-EP2287148A2

11895-EP2287150A2

11895-EP2287165A2

11895-EP2287166A2

11895-EP2289871A1

11895-EP2289876A1

11895-EP2292586A2

11895-EP2292590A2

11895-EP2292592A1

11895-EP2292593A2

11895-EP2292611A1

11895-EP2292620A2

11895-EP2292630A1

11895-EP2295419A2

11895-EP2295421A1

11895-EP2295433A2

11895-EP2298732A1

11895-EP2298767A1

11895-EP2298828A1

11895-EP2301534A1

11895-EP2301912A2

11895-EP2301913A1

11895-EP2301914A1

11895-EP2301916A2

11895-EP2301923A1

11895-EP2301983A1

11895-EP2302003A1

11895-EP2305219A1

11895-EP2305637A2

11895-EP2305642A2

11895-EP2305643A1

11895-EP2305651A1

11895-EP2305652A2

11895-EP2305662A1

11895-EP2305675A1

11895-EP2305695A2

11895-EP2305696A2

11895-EP2305697A2

11895-EP2305698A2

11895-EP2308510A1

11895-EP2308562A2

11895-EP2308832A1

11895-EP2308840A1

11895-EP2308849A1

11895-EP2308850A1

11895-EP2308854A1

11895-EP2308863A1

11895-EP2311451A1

11895-EP2311796A1

11895-EP2311797A1

11895-EP2311798A1

11895-EP2311799A1

11895-EP2311842A2

11895-EP2314575A1

11895-EP2314582A1

11895-EP2314587A1

11895-EP2315303A1

11895-EP2316450A1

11895-EP2316459A1

11895-EP2371810A1

11895-EP2371811A2

11895-EP2371812A1

11895-EP2372804A1

11895-EP2378585A1

29076-EP2272517A1

29076-EP2277868A1

29076-EP2277869A1

29076-EP2277870A1

29076-EP2281815A1

29076-EP2305250A1

29076-EP2305640A2

29076-EP2305671A1

29076-EP2305675A1

29076-EP2305769A2

29076-EP2311826A2

29076-EP2311842A2

62566-EP2308812A2

87422-EP2270018A1

87422-EP2298780A1

87422-EP2305689A1

AC-907/25014160

4-27-00-01069 (Beilstein Handbook Reference)

InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5

Microorganism:

Yes

IUPAC name

1,3-benzothiazole

SMILES

C1=CC=C2C(=C1)N=CS2

Inchi

InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

Formula

C₇H₅NS

PubChem ID

7222

Molweight

135.18

LogP

2.11

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Thiazole sulfur compounds nitrogen compounds heterocylic compounds thiazoles

mVOC Specific Details

Boiling Point

Degree	Reference
227-228 DEG C AT 765 MM HG	Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 186

Volatilization

The Henry's Law constant for benzothiazole is estimated as 3.7 X 10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that benzothiazole will volatilize slowly from water surfaces(2,SRC). 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) is estimated as approximately 114 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 832 days(2,SRC). Benzothiazole's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces should be slow(SRC).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

The Koc of benzothiazole is estimated as approximately 295(SRC), using an experimental log Kow of 2.01(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that benzothiazole has moderate mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington DC: Amer Chem Soc (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)

MS-Links

1D-NMR-Links

1D NMR Spectrum 4002

1D NMR Spectrum 4289

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Trichoderma Viride (T60)	n/a	not shown	Wheatley et al., 1997
Bacteria	Chondromyces Crocatus Cm C2	n/a		Schulz et al., 2004
Bacteria	Chondromyces Crocatus Cm C5	n/a		Schulz et al., 2004
Bacteria	Alcaligenes Faecalis	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Arthrobacter Nitroguajacolius	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Bacillus Spp.	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Cyanobacteria	It has been shown to inhibit development of sclerotia of fungi.		Schulz and Dickschat, 2007
Bacteria	Lysobacter Gummosus	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Myxobacterium Spp.	It has been shown to inhibit development of sclerotia of fungi.		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	Pseudomonas Aurantiaca	Inhibition of mycelium growth and spore germination		Fernando et al., 2005
Bacteria	Pseudomonas Chlororaphis	It has been shown to inhibit development of sclerotia of fungi.		Schulz and Dickschat, 2007
Bacteria	Pseudomonas Corrugate	Inhibition of mycelium growth and spore germination		Fernando et al., 2005
Bacteria	Pseudomonas Fluorescens	Inhibition of mycelium growth and spore germination		Fernando et al., 2005
Bacteria	Pseudomonas Simiae AU	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al., 2016
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Sporosarcina Ginsengisoli	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Stenotrophomonas Maltophilia	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Streptomyces Spp.	It has been shown to inhibit development of sclerotia of fungi.		Schulz and Dickschat, 2007
Fungi	Aspergillus Sp.			Seifert and King 1982
Fungi	Trichoderma Sp.			Nemcovic et al. 2008
Fungi	Tuber Magnatum	n/a	Italian geographical areas (Umbria, Emilia Romagna, Border region area between Emilia Romagna and Marche)	Gioacchini et al., 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Trichodema Viride	Malt extract/Low medium	GC/MS
Fungi	Trichoderma Viride (T60)	minimal agar	VOCS were analysed by Integrated Automated Thermal Desorbtion-GC-MS. The isolates were grown on a minimal agar medium with the carbon:nitrogen levels similar to that found in Scots pine wood. Covered cultures were incubated at 25Â°C for 48h.
Bacteria	Chondromyces Crocatus Cm C2	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C5	n/a	n/a
Bacteria	Alcaligenes Faecalis	n/a	n/a
Bacteria	Arthrobacter Nitroguajacolius	n/a	n/a
Bacteria	Bacillus Spp.	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Lysobacter Gummosus	n/a	n/a
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	Pseudomonas Aurantiaca	n/a	n/a
Bacteria	Pseudomonas Chlororaphis	n/a	n/a
Bacteria	Pseudomonas Corrugate	n/a	n/a
Bacteria	Pseudomonas Fluorescens	n/a	n/a
Bacteria	Pseudomonas Simiae AU	Nutrient broth; King's B agar	GC/MS	No
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Sporosarcina Ginsengisoli	n/a	n/a
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Fungi	Aspergillus Sp.			no
Fungi	Trichoderma Sp.			no
Fungi	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

Oxolan-2-one

Mass-Spectra

Compound Details

Synonymous names

gammabutyrolactone

gamma-Hydroxybutyrolactone

BUTYROLACTONE

butyrolactonL

Butyrylactone

gamma Butyrolactone

gamma-Butanolactone

gamma-Butyrolactone

gamma-Butyryllactone

Hydroxybutanoic Acid Lactone

sigma-Butyrolactone

gama-Butyrolactone

gamma-Butalactone

YEJRWHAVMIAJKC-UHFFFAOYSA-N

2-Oxotetrahydrofuran

Butyryl lactone

g-Butyrolactone

g-Butyryllactone

gamma-Hydroxybutyric acid lactone

gamma-hydroxybutyric acid lactonL

y-Butyrolactone

Agrisynth BLO

BLON

butyrl lactone

g-Butalactone

gamma-Butyrolactone, analytical standard

4-Deoxytetronate

BLO

Butyric acid lactone

g-Hydroxybutyric acid lactone

gamma-butyro-lactone

gamma-Hydroxybutyric Acid cyclic ester

GBL

.gamma.-Hydroxybutyrolactone

4-butanolactone

4-Butyrolactone

4-butyrolactonL

4-Butanolide

4-Hydroxybutanoic acid lactone

AC1L1OGM

AC1Q6EQU

gamma BL

gamma-BL

Tetrahydro-2-furanone

tetrahydrofuran-2-one

2-Oxolanone

4-Deoxytetronic acid

4-Hydroxybutyric acid lactone

4-hydroxybutyric acid lactonL

No Go

.alpha.-Butyrolactone

.gamma.-Butanolactone

.gamma.-Butyrolactone

4-hydroxybutyric acid gamma-lactone

Dihydro-2-furanone

dihydrofuran-2-one

Dihyro-2-furanone

gamm a-hydroxybutyric acid cyclic ester

Gamma-Lactone 4-hydroxybutanoic acid

Gamma-Lactone 4-hydroxybutyric acid

Paint Clean G

gamma-Butyrolactone (natural)

.gamma.-Hydrooxybutyric acid lactone

.gamma.-Hydroxybutyric acid lactone

OL659KIY4X

1,4-Butyrolactone

GTPL5462

KSC492Q2B

oxolan-2-one

WLN: T5OVTJ

.gamma.-Hydroxybutyric acid cyclic ester

1-Oxacyclopentane-2-one

1,2-Butanolide

1,4-Butanolide

4-Hydroxybutyric acid, gamma-lactone

CHEMBL95681

dihydro-furan-2-one

Gamma-Lactone 4-hydroxy-butanoic acid

Gamma-Lactone 4-hydroxy-butyric acid

NSC4592

PubChem17411

UNII-OL659KIY4X

1-Oxacyclopentan-2-one

2(3H)-dihydrofuranone

A4867

and oxolan-2-one

B0767

CTK3J2820

HMDB00549

.gamma.-BL

1,4-Lactone

1,4-lactonL

4-hydroxy-Butanoic acid g-lactone

DB04699

EBD36709

LS40356

RP18446

C01770

CCRIS 2924

DSSTox_CID_224

gamma-6480

HSDB 4290

LTBB001793

AK116990

DTXSID6020224

HE027248

HE261495

HE261496

HE388064

HE419942

LS-2010

NSC 4592

NSC-4592

STL281877

ACMC-209s75

Butanoic acid, .gamma.-lactone

BUTANOIC ACID,4-HYDROXY,LACTONE GAMMA-BUTYROLACTONE

C-1070

CHEBI:42639

Dihydro-2(3H)-furanone

dihydrofuran-2(3H)-one

NCI-C55878

ZINC4658567

AJ-51844

AN-24351

ANW-40815

Butyric acid, .gamma.-lactone

Caswell No. 132B

DSSTox_GSID_20224

SC-18055

TRA0048639

DSSTox_RID_75445

LMFA07040004

ZINC04658567

4-Hydroxybutanoic acid, .gamma.-lactone

4-Hydroxybutyric acid, .gamma.-lactone

AI3-28121

KB-251543

RTR-032131

TR-032131

AKOS000119924

EPA Pesticide Chemical Code 122303

gamma-Butyrolactone, ReagentPlus(R), >=99%

I14-6510

J-513020

J-520327

Q-200482

endo-cis-5-Norbornene-endo-2,3-dicarboxylic anhydride

FEMA No. 3291

FT-0622894

FT-0658293

gamma-Butyrolactone, >=99% (GC)

Tetrahydro-2-Furanone Dihydro-2(3H)-Furanone

.gamma.-6480

96-48-0

Dynasolve 699 (Salt/Mix)

Butanoic acid, 4-hydroxy-, gamma-lactone

Butyric acid, 4-hydroxy-, gamma-lactone

Tox21_200490

Tox21_300188

2(3H)-Furanone, dihydro-

3B1-008035

F0001-2298

CAS-96-48-0

gamma-Butyrolactone, SAJ first grade, >=99.5%

MCULE-6795890265

NCGC00247920-01

NCGC00247920-02

NCGC00253913-01

NCGC00258044-01

EINECS 202-509-5

4,5-Dihydro-2(3H)-furanone

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

2,3,4,5-Tetrahydro-2-furanone

4-Hydroxybutanoic acid lactone, >=98%, FCC, FG

187997-16-6

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

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

33522-EP2311815A1

33522-EP2371797A1

33522-EP2371798A1

33522-EP2371804A1

80109-EP2272517A1

80109-EP2277871A1

80109-EP2292621A1

80109-EP2305250A1

80109-EP2371797A1

80109-EP2371800A1

gamma-Butyrolactone, puriss., >=99.0% (GC)

4-Hydroxybutyric acid gamma-lactone; BLO; endo-cis-5-Norbornene-endo-2,3-dicarboxylic anhydride

InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H

Microorganism:

Yes

IUPAC name

oxolan-2-one

SMILES

C1CC(=O)OC1

Inchi

InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

Formula

C₄H₆O₂

PubChem ID

7302

Molweight

86.09

LogP

0.15

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Lactone ketone lactones esters heterocyclic compounds

mVOC Specific Details

Volatilization

The Henry's Law constant for butyrolactone is estimated as 5.3X10-8 atm-cu m/mole(SRC) derived from its vapor pressure, 0.45 mm Hg(1), and assigned value for water solubility of 1X10+6 mg/L (miscible)(2). This Henry's Law constant indicates that butyrolactone is expected to be essentially nonvolatile from water surfaces(3). Butyrolactone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not likely to occur(SRC). Butyrolactone is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure of 0.45 mm Hg(1).
Literature: (1) Yaws CL; Handbook of Chemical Compound Data for Process Safety p. 35 (1997) (2) O'Neil MJ, ed; The Merck Index. 14th ed. Whitehouse Station, NJ: Merck and Co., Inc. pp. 259-60 (2006) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

The Koc of butyrolactone is estimated as 11(SRC), using a log Kow of -0.64(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that butyrolactone is expected to have very high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR: Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 9 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc p. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
4.5X10-1 mm Hg at 25 deg C	Yaws CL; Handbook of Chemical Compound Data for Process Safety p. 35 (1997)

MS-Links

MS-MS Spectrum 181932

MS-MS Spectrum 179603

MS-MS Spectrum 4190 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 181933

MS-MS Spectrum 4188 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 181934

MS-MS Spectrum 775 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 4189 - EI-B (JEOL JMS-D-3000) Positive

MS-MS Spectrum 773 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 179601

MS-MS Spectrum 179602

MS-MS Spectrum 774 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

1D-NMR-Links

1D NMR Spectrum 1416 - Varian 500 MHz 1H NMR

1D NMR Spectrum 3427 - Varian 25.16 MHz 13C NMR

1D NMR Spectrum 2734 - JEOL 400 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Fungi	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	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Dinoroseobacter Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Loktanella Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Streptomyces Spp.	Diffusible factor (DF) regulates the production of pigments (xanthomonadins) and extracellular polysaccarides.		Ryan and Dow JM, 2008
Bacteria	Xanthomonas Campestris Pv Campestris	Diffusible factor (DF) regulates the production of pigments (xanthomonadins) and extracellular polysaccarides.		Ryan and Dow JM, 2008
Fungi	Fusarium Graminearum 15AcDON	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON 1001ta	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON ZFR 29	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_4	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_9	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1002t	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 11791	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1509	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 8046	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL38369	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL6394	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 15	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 37	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 51	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV 357	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 119	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 23	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 48	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum			Busko et al. 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Aestivum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Dinoroseobacter Sp.	n/a	n/a
Bacteria	Loktanella Sp.	n/a	n/a
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Sp.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Bacteria	Xanthomonas Campestris Pv Campestris	n/a	n/a
Fungi	Fusarium Graminearum 15AcDON	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON 1001ta	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON ZFR 29	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_4	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1002t	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 11791	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1509	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 8046	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL38369	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL6394	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 15	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 37	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 51	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV 357	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 119	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 23	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 48	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum			no

5-methyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names

Valerolactone

Gamma Valerolactone

gamma-Pentanolactone

gamma-Valerolactone

gamma-Valeryllactone

GAEKPEKOJKCEMS-UHFFFAOYSA-N

gamma-Pentalactone

gamma-Valerolakton

4-methylbutyrolactone

y-Valerolactone

gamma-Methyl-gamma-butyrolactone

gamma-Valerolactone, analytical standard

4-Pentalactone

4-Valerolactone

4-Hydroxypentanoic acid lactone

4-Pentanolide

AC1L1PUX

AC1Q2QQE

4-Hydroxyvaleric acid lactone

4-Methyl-gamma-butyrolactone

.gamma.-Pentanolactone

.gamma.-Valerolactone

.gamma.-Pentalactone

.gamma.-Valerolakton

5-Methyltetrahydro-2-furanone

5-methyltetrahydrofuran-2-one

gamma-Valerolakton [Czech]

KSC492E8F

Pentanolide-1,4

SCHEMBL37255

4-Methyl-4-hydroxybutanoic acid lactone

CTK3J2282

(R)-?-VALEROLACTONE

5-methyloxolan-2-one

ACMC-2098zm

CHEMBL195593

NE10397

NSC33700

4-Methyl-.gamma.-butyrolactone

CCRIS 3597

Dihydro-5-methyl-2-furanone

AK117314

BBL011475

DTXSID0047618

HE000158

HE094925

HE149712

HE149713

HE294175

Jsp000712

LS-3151

STL146587

CHEBI:48569

Pentanoic acid, .gamma.-lactone

AN-22505

ANW-15920

DSSTox_GSID_47618

NSC 33700

NSC-33700

SC-19108

.gamma.-Methyl-.gamma.-butyrolactone

4-Hydroxypentanoic acid, .gamma.-lactone

5-methyl-dihydro-furan-2-one

BB_SC-7058

BDBM50168010

DSSTox_CID_27618

DSSTox_RID_82456

LMFA07040008

MFCD00005400

5-Methyldihydro-2(3H)-furanone

5-methyldihydrofuran-2(3H)-one

AI3-04327

DB-003681

KB-246622

RTR-001925

ST24029532

TR-001925

AKOS005206963

I14-1390

J-002085

BRN 0080420

FEMA No. 3103

FT-0605160

FT-0626628

gamma-Valerolactone, ReagentPlus(R), 99%

gamma-Valerolactone, natural, 95%, FG

Pentanoic acid, 4-hydroxy-, gamma-lactone

(R)-I(3)-Valerolactone

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

AZ0001-0023

DIHYDRO-5-METHYL-2(3H)-FURANONE

Dihydro-5-methylfuran-2(3H)-one

EN300-61318

gamma-Valerolactone, >=99%, FCC, FG

Tox21_302624

Valeric acid, 4-hydroxy-, gamma-lactone

108-29-2

F0001-0163

Z1251171283

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

MCULE-3014789527

NCGC00256671-01

CAS-108-29-2

dihydro-5-methyl-2(3H)-furanone,

EINECS 203-569-5

57129-69-8

2-FURANYL, TETRAHYDRO-2-METHYL-5-OXO-

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

2(3H)-Furanone, dihydro-5-methyl-

MolPort-003-939-842

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

2(3H)-Furanone, dihydr-5-methyl-

(.+/-.)-4-Methylbutyrolactone

148666-EP2289879A1

148666-EP2374895A1

4,5-Dihydro-5-methyl-2(3H)-furanone

(.+/-.)-.gamma.-Valerolactone

5-17-09-00024 (Beilstein Handbook Reference)

2(3H)-Furanone, dihydro-5-methyl-, (.+/-.)-

Microorganism:

Yes

IUPAC name

5-methyloxolan-2-one

SMILES

CC1CCC(=O)O1

Inchi

InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3

Formula

C₅H₈O₂

PubChem ID

7921

Molweight

100.117

LogP

0.57

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Lactone Ketone lactones esters heterocyclic compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 137189

MS-MS Spectrum 46256

MS-MS Spectrum 137187

MS-MS Spectrum 137188

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Pseudomonas Frederiksbergensis S04	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Vranovensis R01	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Loktanella Sp. Bio-204	n/a		Dickschat et al., 2005_4
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Collimonas Fungivorans Ter331	n/a		Garbeva et al., 2013
Bacteria	Collimonas Pratensis Ter91	n/a		Garbeva et al., 2013
Bacteria	Paenibacillus Sp. P4	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
Bacteria	Dinoroseobacter Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Loktanella Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a		Dickschat et al., 2007
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Sp.	n/a		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Pseudomonas Frederiksbergensis S04	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Vranovensis R01	LB medium	GC/MS	Yes
Bacteria	Loktanella Sp. Bio-204	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
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	Paenibacillus Sp. P4	sand containing artificial root exudates	GC/MS	No
Bacteria	Dinoroseobacter Sp.	n/a	n/a
Bacteria	Loktanella Sp.	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/a
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Stigmatella Sp.	n/a	n/a

Hexan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Pentylcarbinol

Amylcarbinol

Caproalcohol

Hydroxyhexane

Hexalcohol

Hexanols

ZSIAUFGUXNUGDI-UHFFFAOYSA-N

Caproic alcohol

Caproyl alcohol

HEXANOL

Hexyl alcohol

HEXANOL-CMPD

Nat.Hexanol

NATURAL HEXYL ALCOHOL

1-Hydroxyhexane

1-hydroxyhexyl

BDBM9

n-Hexanol

N-hexenol

AC1Q2WFM

AC1Q2WFN

HE2

hexanol;

C6 alcohol

n-Hexyl alcohol

1-Hexanol

6CP2QER8GS

HEXYL ALCOHOL, ACTIVE

1-Hexyl alcohol

AC1L1Q9T

EPAL 6

Exxal 6

C6H14O

SCHEMBL1877

UNII-6CP2QER8GS

1-Hexanol, analytical standard

Alcohol C-6

Alcohol(C6)

Butanol, ethyl-

KSC178E1L

ACMC-1C26M

CHEMBL14085

Hexan-1-ol

Hexanol (VAN)

Hexyl alcohol (natural)

NSC9254

UN2282

CTK0H8215

Fatty alcohol(C6)

HMDB12971

HSDB 565

n-C6H13OH

WLN: Q6

BIDD:ER0298

NE10250

RL00460

HMS3039L08

n-Hexan-1-ol

DTXSID8021931

FEMA Number 2567

Hexanol-(1)

Jsp000849

LP003954

LP076753

LS-2366

NSC 9254

NSC-9254

OR249512

SBB059899

STL282713

CHEBI:87393

DSSTox_CID_1931

ZINC1699882

AN-43058

ANW-16262

Caswell No. 482E

CJ-06648

CJ-28634

DSSTox_GSID_21931

EBD2203383

SC-22734

TRA0032352

1-Hexanol, 98%

ACN-S002388

DSSTox_RID_76410

LMFA05000117

MFCD00002982

ZINC01699882

AI3-08157

RTR-002242

ST51046167

TR-002242

AKOS009031422

Alcohol C-6, Natural, Natural Hexanol

EPA Pesticide Chemical Code 079047

Exxal 6 (Salt/Mix)

J-002549

S14-1473

1-Hexanol, anhydrous, >=99%

BRN 0969167

FEMA No. 2567

FT-0607887

MLS001055374

SMR000677945

Z955123546

EN300-19338

Tox21_201335

Tox21_302953

1-Hexanol, reagent grade, 98%

111-27-3

3B1-002865

F0001-0237

Hexyl alcohol, >=98%, FCC, FG

MCULE-4299150163

NCGC00090949-01

NCGC00090949-02

NCGC00256385-01

NCGC00258887-01

CAS-111-27-3

EINECS 203-852-3

EINECS 247-346-0

25917-35-5

UN 2282 (Salt/Mix)

220713-27-9

1-Hexanol, 99% 500ml

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

MolPort-001-779-716

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

Hexanols [UN2282] [Flammable liquid]

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

81323-EP2269986A1

81323-EP2272817A1

81323-EP2301919A1

81323-EP2305687A1

81323-EP2371805A1

81323-EP2380568A1

89674-EP2272842A1

89674-EP2292613A1

89674-EP2305033A1

23275-26-5 (aluminum salt)

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

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

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

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

Microorganism:

Yes

IUPAC name

hexan-1-ol

SMILES

CCCCCCO

Inchi

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

Formula

CH₃(CH₂)₄CH₂OH

PubChem ID

8103

Molweight

102.177

LogP

1.69

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols

mVOC Specific Details

Volatilization

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

Soil Adsorption

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

Vapor Pressure

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

MS-Links

MS-MS Spectrum 68599

MS-MS Spectrum 126669

MS-MS Spectrum 68598

MS-MS Spectrum 68600

MS-MS Spectrum 126671

MS-MS Spectrum 126670

1D-NMR-Links

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

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

Microorganisms emitting the compound

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

Method

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

Cyclopentanone

Mass-Spectra

Compound Details

Synonymous names

Ketopentamethylene

Ketocyclopentane

CYCLOPENTANONE

oxocyclopentane

cyclopentanon

Adipinketon

BGTOWKSIORTVQH-UHFFFAOYSA-N

Cyclopentanone, analytical standard

cyclo-pentanone

Dumasin

Adipic ketone

Cyclopentanone (Fragrance Grade)

Cyclopentanone (Industrial Grade)

cyclopentan-1-one

AC1L1R0Y

AC1Q6EM8

KSC175E5F

CHEMBL18620

NSC4122

UN2245

WLN: L5VTJ

CTK0H5252

ACMC-209a8l

RP18421

STR00465

220W81TN3S

C00557

HSDB 2822

ZINC895304

BBL027340

Cyclopentanone, >=99%, FG

DTXSID3029154

NSC 4122

NSC-4122

OR034364

OR208686

OR208687

SBB040835

UN 2245

ZB015018

A804615

CHEBI:16486

DSSTox_CID_9154

UNII-220W81TN3S

AN-22836

ANW-17539

BP-12623

DSSTox_GSID_29154

KB-49297

LS-58062

SC-79911

TRA0014375

BDBM50028830

Cyclopentanone, ReagentPlus(R), >=99%

DSSTox_RID_78687

MFCD00001409

ZINC00895304

AI3-16609

DB-061830

RTR-034475

ST50214416

TR-034475

AKOS000118935

S14-1450

FT-0624259

Cyclopentanone, 99% 500ml

Tox21_200244

Tox21_303562

120-92-3

Cyclopentanone, ReagentPlus(R), >=99.0%

F0001-0334

Cyclopentanone [UN2245] [Flammable liquid]

MCULE-9455227735

NCGC00248575-01

NCGC00257495-01

NCGC00257798-01

CAS-120-92-3

EINECS 204-435-9

Cyclopentanone [UN2245] [Flammable liquid]

MolPort-000-871-991

22787-EP2272517A1

22787-EP2272817A1

22787-EP2272822A1

22787-EP2272832A1

22787-EP2275398A1

22787-EP2280009A1

22787-EP2280010A2

22787-EP2281817A1

22787-EP2289895A1

22787-EP2292592A1

22787-EP2292597A1

22787-EP2292606A1

22787-EP2292611A1

22787-EP2295414A1

22787-EP2295422A2

22787-EP2295436A1

22787-EP2298731A1

22787-EP2298746A1

22787-EP2298750A1

22787-EP2298767A1

22787-EP2298778A1

22787-EP2305250A1

22787-EP2305633A1

22787-EP2305651A1

22787-EP2308854A1

22787-EP2311810A1

22787-EP2314575A1

22787-EP2314583A1

22787-EP2314587A1

22787-EP2315502A1

28328-EP2269986A1

28328-EP2272817A1

28328-EP2272825A2

28328-EP2272832A1

28328-EP2275411A2

28328-EP2277848A1

28328-EP2277878A1

28328-EP2287159A1

28328-EP2292593A2

28328-EP2295411A1

28328-EP2298767A1

28328-EP2301928A1

28328-EP2305648A1

28328-EP2305649A1

28328-EP2305661A1

28328-EP2305668A1

28328-EP2308851A1

28328-EP2314577A1

117278-EP2281817A1

117278-EP2298762A2

InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H

Microorganism:

Yes

IUPAC name

cyclopentanone

SMILES

C1CCC(=O)C1

Inchi

InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2

Formula

C₅H₈O

PubChem ID

8452

Molweight

84.118

LogP

1.04

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones

mVOC Specific Details

Volatilization

A Henry's Law constant of 1.0X10-5 atm-cu m/mole at 25 deg C(1) indicates that volatilization of cyclopentanone from natural bodies of water should be an important fate process(2). Based upon this Henry's Law constant, the volatilization half-life from a model river (1 meter deep flowing 1 m/sec with a wind speed of 3 m/sec) has been estimated to be 3.5 days(2,SRC). The volatilization half-life from a model pond, which considers the effect of adsorption, has been estimated to be about 40 days(3,SRC). Based on the vapor pressure of 11.4 mm Hg at 25 deg C(4), cyclopentanone should evaporate from dry surfaces, especially when present in high concn such as in spill situations(SRC).
Literature: (1) Hawthorne SB et al; Environ Sci Technol 19: 992-7 (1985) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill pp. 15-15 to 15-29 (1982) (3) USEPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Data Complilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data, Am Inst for Phys Prop Data, NY,NY (1989)

Soil Adsorption

Based on an estimated water solubility of 9175 mg/L(1), a Koc value of 30 for cyclopentanone has been calculated from a regression-derived equation(1,SRC). This Koc value indicates cyclopentanone should be very highly mobile in soil(2).
Literature: (1) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill p. 4-9 (1982) (2) Swann RL et al; Res Rev 85: 16-28 (1983)

Vapor Pressure

Pressure	Reference
11.4 mm Hg at 25 deg C	Daubert TE, Danner RP; Data Complilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data, Am Inst for Phys Prop Data, NY,NY (1989)

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Actinomycetes Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Saccharomonospora Rectivirgula DSM 43113	na	soil	Wilkins, 1996
Bacteria	Saccharomonospora Viridis DSM 43017	na	soil	Wilkins, 1996
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	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 ETH 22014	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 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 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
Fungi	Aspergillus Flavus NRRL 18543	n/a		Beck et al., 2012
Fungi	Aspergillus Flavus NRRL 25347	n/a		Beck et al., 2012
Fungi	Aspergillus Niger NRRL 326	n/a		Beck et al., 2012
Fungi	Aspergillus Parasiticus NRRL 5862	n/a		Beck et al., 2012
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Glabrum NRRL 766	n/a		Beck et al., 2012
Fungi	Phialophora Fastigiata Conant	na	na	Sunesson et al., 1995
Fungi	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Saccharomonospora Rectivirgula DSM 43113	Nutrient agar CM3	GC/MS
Bacteria	Saccharomonospora Viridis DSM 43017	Nutrient agar CM3	GC/MS
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Streptomyces Albidoflavus AMI 246	n/a	n/a
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	n/a	n/a
Bacteria	Streptomyces Antibioticus ETH 22014	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 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 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
Fungi	Aspergillus Flavus NRRL 18543	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Flavus NRRL 25347	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Niger NRRL 326	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Parasiticus NRRL 5862	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Penicillium Commune Pitt	DG18	GC/MS
Fungi	Penicillium Glabrum NRRL 766	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Phialophora Fastigiata Conant	DG18	GC/MS
Fungi	Rhizopus Stolonifer NRRL 54667	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS

3-methylbutanoic Acid

Mass-Spectra

Compound Details

Synonymous names

Isovaleriansaeure

Isovalericacid

Isovalerianic

Isobutylformic acid

Isopropylacetic acid

isovalerate

Kyselina isovalerova

METHYLBUTANOIC ACID

GWYFCOCPABKNJV-UHFFFAOYSA-N

Isopentanoic acid

Isovalerianic acid

3-Methylbuttersaeure

b-Methylbutyrate

ISOVALERIC ACID

beta-Methylbutyric acid

Delphinic acid

NATURAL ISOVALERIC ACID

3-Methylbutyrate

b-Methylbutyric acid

Isobutyl formic acid

IVA

methyl butanoic acid

3-Methylbutyric

Isovaleric acid, analytical standard

3-Methylbutanoic acid

3-Methylbutyric acid|

iso-valeric acid

3-Methylbutyric acid

ACMC-1BMPI

Isopropyl Acetic Acid, natural

AC1L1V6N

iso-C4H9COOH

Kyselina isovalerova [Czech]

Methylbutanoic acid (Related)

3-methyl-butanoic acid

3,4-Diisovaleryl adrenaline

.beta.-Methylbutyric acid

3-methyl butyric acid

3-methyl-butyric acid

3-Methylbutyric acid: isopropyl-Acetate

AC1Q1P73

Isovaleric acid (natural)

KSC489M7P

S153

Acetic acid, isopropyl-

SCHEMBL43436

3-Methylbutyric acid: isopropyl-Acetic acid

CTK3I9677

HMDB00718

HSDB 629

3-methyl-n-butyric acid

CHEMBL568737

DB03750

Isovaleric acid, 99%

NSC62783

RP18769

STR08356

1BR7X184L5

bmse000373

C08262

ZINC388188

AK116943

BBL027399

BC677309

DTXSID5029182

LS-2386

OR025022

OR111348

OR376668

OR376669

STL146358

WLN: QV1Y1&1

CHEBI:28484

DSSTox_CID_9182

UNII-1BR7X184L5

AJ-20479

AN-21437

ANW-30978

Butanoic acid, 3-methyl-

DSSTox_GSID_29182

Isovaleric acid sodium salt (Salt/Mix)

KB-52997

NSC 62783

NSC-62783

SC-27287

TRA0072843

BB_NC-2309

Butyric acid, 3-methyl-

DSSTox_RID_78698

LMFA01020181

MFCD00002726

AI3-24132

FEMA Number: 3102

RTR-018005

ST24028594

TR-018005

AKOS000119861

J-522594

BRN 1098522

FEMA No. 3102

FT-0627533

I14-10601

Z955123492

Isovaleric acid, natural, >=98%, FG

Tox21_201604

503-74-2

F2191-0067

NA 1760 (Related)

Isovaleric acid, >=99%, FCC, FG

MCULE-5805071360

NCGC00249082-01

NCGC00259153-01

CAS-503-74-2

EINECS 207-975-3

35915-22-1

7050-EP2286915A2

7050-EP2287153A1

7050-EP2289892A1

7050-EP2292590A2

7050-EP2295417A1

7050-EP2301934A1

7050-EP2305656A1

7050-EP2305675A1

7050-EP2308509A1

7050-EP2308828A2

7050-EP2308848A1

7050-EP2308872A1

7050-EP2314585A1

7050-EP2316829A1

7050-EP2374791A1

MolPort-000-871-620

31567-EP2275401A1

31567-EP2277861A1

31567-EP2298763A1

31567-EP2308858A1

31567-EP2311816A1

31567-EP2311817A1

31567-EP2374790A1

66994-EP2298772A1

66994-EP2308839A1

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

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

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

Microorganism:

Yes

IUPAC name

3-methylbutanoic acid

SMILES

CC(C)CC(=O)O

Inchi

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

Formula

C₅H₁₀O₂

PubChem ID

10430

Molweight

102.133

LogP

1.21

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids esters

mVOC Specific Details

Boiling Point

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

Volatilization

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

Soil Adsorption

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

Vapor Pressure

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

MS-Links

MS-MS Spectrum 19655

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

MS-MS Spectrum 19657

MS-MS Spectrum 12985

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

MS-MS Spectrum 19656

MS-MS Spectrum 12984

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

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

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

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

MS-MS Spectrum 12983

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

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

1D-NMR-Links

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

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

Microorganisms emitting the compound

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

Method

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

Methyl 3-methylbutanoate

Mass-Spectra

Compound Details

Synonymous names

methylisovalerate

Methyl isovalerianate

Methyl isopentanoate

OQAGVSWESNCJJT-UHFFFAOYSA-N

Methyl isovalerate

Methyl isovalerate, analytical standard

Isovaleric Acid Methyl Ester

Methyl 3-methylbutanoate

Methyl 3-methylbutyrate

Methyl iso-valerate

AC1L1WQS

3-Methylbutanoic acid methyl

Methyl isovalerate (natural)

3-Methylbutanoic acid methyl ester

methyl 3-methyl butanoate

Isovaleric acid, methyl ester

KSC492I1L

UN2400

3-methyl-butyric acid methyl ester

CTK3J2415

METHYL (3-METHYL)BUTANOATE

I0198

SCHEMBL112862

ZINC391144

ACMC-1B229

DTXSID5060300

UN 2400

BBL011395

STL146498

OR019861

LS-2937

ZB011968

OR284399

CHEBI:89832

KB-54994

SC-81704

CJ-03473

AN-45898

ANW-32353

QPS4788198

Methyl isovalerate, >=99%, FG

BB_SC-6790

MFCD00042866

LMFA07010950

ZINC00391144

RT-000613

DB-003722

UNII-QPS4788198

Butanoic acid,3-methyl-, methyl ester

AKOS005721109

BRN 1699922

FEMA No. 2753

FT-0627534

556-24-1

I14-111196

Butanoic acid, 3-methyl-, methyl ester

MCULE-2808202854

Methyl isovalerate, >=98.0% (GC)

Methyl isovalerate [UN2400] [Flammable liquid]

EINECS 209-117-3

MolPort-003-930-982

Methyl isovalerate [UN2400] [Flammable liquid]

4-02-00-00897 (Beilstein Handbook Reference)

InChI=1/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H

Microorganism:

Yes

IUPAC name

methyl 3-methylbutanoate

SMILES

CC(C)CC(=O)OC

Inchi

InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3

Formula

C₆H₁₂O₂

PubChem ID

11160

Molweight

116.16

LogP

1.35

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Esters Ester Ethers

mVOC Specific Details

MS-Links

MS-MS Spectrum 63791

MS-MS Spectrum 120792

MS-MS Spectrum 120793

MS-MS Spectrum 63790

MS-MS Spectrum 120794

MS-MS Spectrum 63789

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
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 Hirsutus ATCC 19773	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a		Schoeller et al., 2002
Bacteria	Ralstonia Solanacearum	na	na	Spraker et al., 2014
Bacteria	Actinomycetes Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Collimonas Pratensis Ter91	n/a		Garbeva et al., 2013
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Serratia Plymuthica PRI-2C	na	maize rhizosphere, Netherlands	Garbeva et al., 2014
Bacteria	Streptomyces Ciscaucasicus W214	potentially involved in antifungal activity		Cordovez et al., 2015
Bacteria	Streptomyces Ciscaucasicus W47	potentially involved in antifungal activity		Cordovez et al., 2015
Bacteria	Achromobacter Xylosoxidans AF411019	inhibition of nematicidal activity	Cow dung	Xu et al., 2015
Bacteria	Alcaligenes Faecalis YMF3Â·00172	na	na	Su et al., 2016
Bacteria	Arthrobacter Nicotianae JQ071518	inhibition of nematicidal activity	Cow dung	Xu et al., 2015
Bacteria	Bacillus Cereus YMF3Â·00019	na	na	Su et al., 2016
Bacteria	Dyella Sp. AD56	na	na	Tyc et al., 2015
Bacteria	Proteus Penneri YMF3Â·00016	na	na	Su et al., 2016
Bacteria	Proteus Vulgaris Sp.	na	na	Su et al., 2016
Bacteria	Providencia Rettgeri YMF3Â·00150	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Saccharolyticum AM180484	inhibition of nematicidal activity	Cow dung	Xu et al., 2015
Bacteria	Wautersiella Falsenii AM238687	inhibition of nematicidal activity	Cow dung	Xu et al., 2015
Fungi	Ceratocystis Fagacearum			Lin and Phelan 1992
Fungi	Phialophora Fastigiata Conant	na	na	Sunesson et al., 1995
Bacteria	Saccharomonospora Viridis DSM 43017	na	soil	Wilkins, 1996
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	Pseudochrobactrum Saccharolyticum AM180484	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Wautersiella Falsenii AM238687	Nematicidal activity	cow dung	XU et al., 2015

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
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 Hirsutus ATCC 19773	n/a	n/a
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a	n/a
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 Hirsutus ATCC 19773	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Hygroscopicus ATCC 27438	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Ralstonia Solanacearum	Casamino Acid Peptone Glucose agar	SPME-GC/MS	No
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Collimonas Pratensis Ter91		Headspace trapping/GC-MS
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Serratia Plymuthica PRI-2C	sand containing artificial root exudates	GC/MS	No
Bacteria	Streptomyces Ciscaucasicus W214	GA-medium	SPME/GC-MS
Bacteria	Streptomyces Ciscaucasicus W47	GA-medium	SPME/GC-MS
Bacteria	Achromobacter Xylosoxidans AF411019	liquid LB	SPME/GC-MS	Yes
Bacteria	Alcaligenes Faecalis YMF3Â·00172	LB medium	SPME-GC/MS	No
Bacteria	Arthrobacter Nicotianae JQ071518	liquid LB	SPME/GC-MS	Yes
Bacteria	Bacillus Cereus YMF3Â·00019	LB medium	SPME-GC/MS	No
Bacteria	Dyella Sp. AD56	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Proteus Penneri YMF3Â·00016	LB medium	SPME-GC/MS	No
Bacteria	Proteus Vulgaris Sp.	LB medium	SPME-GC/MS	No
Bacteria	Providencia Rettgeri YMF3Â·00150	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Saccharolyticum AM180484	liquid LB	SPME/GC-MS	Yes
Bacteria	Wautersiella Falsenii AM238687	liquid LB	SPME/GC-MS	Yes
Fungi	Ceratocystis Fagacearum			no
Fungi	Phialophora Fastigiata Conant	DG18	GC/MS
Bacteria	Saccharomonospora Viridis DSM 43017	Nutrient agar CM3	GC/MS
Bacteria	Achromobacter Xylosoxidans AF411019	LB liquid	SPME-GC/MS
Bacteria	Arthrobacter Nicotianae JQ071518	LB liquid	SPME-GC/MS
Bacteria	Pseudochrobactrum Saccharolyticum AM180484	LB liquid	SPME-GC/MS
Bacteria	Wautersiella Falsenii AM238687	LB liquid	SPME-GC/MS

3-methylbut-2-en-1-ol

Mass-Spectra

Compound Details

Synonymous names

Dimethylallyl alcohol

ASUAYTHWZCLXAN-UHFFFAOYSA-N

gamma-Methylcrotyl Alcohol

Prenol

Prenyl alcohol

AC1Q1NVX

AC1L1WRV

3-Methylcrotyl alcohol

AC1Q77UI

3,3-Dimethylallyl alcohol

KSC271Q5L

ACMC-1AZ43

EBD5438

M0714

CTK1H1855

NE10242

RP18453

3-Methyl-2-butenyl alcohol

ZINC897129

C01390

55MY0HM445

3-methylbut-2-enol

3-Methyl-2-butenol

OR035179

NSC158709

DTXSID2027206

OR113460

3,3-Dimethylallyl alcohol, Prenol

STL163363

CHEMBL3184952

LS-2909

BBL011665

UNII-55MY0HM445

DSSTox_CID_7206

CHEBI:16019

3,3-Dimethylallyl alcohol; Prenyl alcohol

A830750

ANW-32368

KB-70950

SC-77150

TRA0070929

DSSTox_GSID_27206

.gamma.,.gamma.-Dimethylallyl alcohol

AJ-24267

AK-48339

AN-23688

DSSTox_RID_78350

ZINC00897129

MFCD00002916

BB_NC-2261

2-Butenol, 3-methyl

LMFA05000106

NSC 158709

RTR-019627

TR-019627

ST24042313

NSC-158709

3-methyl-2-buten-1ol

J-512892

J-003259

I14-6190

AKOS005716671

FT-0616060

FEMA No. 3647

BRN 1633479

Tox21_202234

Tox21_303419

3-Methyl-2-butene-1-ol

3-Methylbut-2-en-1-ol

556-82-1

2-methyl-2-buten-4-ol

3-METHYL-2-BUTEN-1-OL

MCULE-3984123588

NCGC00259783-01

NCGC00257241-01

NCGC00249194-01

EINECS 209-141-4

CAS-556-82-1

3-methyl-2 -buten-1-ol

Methyl-3-but-2-en-1-ol

3-methyl-but-2-en-1-ol

57643-00-2

135146-66-6

MolPort-001-793-102

2-Buten-1-ol, 3-methyl-

3-Methyl-2-buten-1-ol, 99%

3-Methyl-2-buten-1-ol, >=98%, FG

4-01-00-02129 (Beilstein Handbook Reference)

InChI=1/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H

Microorganism:

Yes

IUPAC name

3-methylbut-2-en-1-ol

SMILES

CC(=CCO)C

Inchi

InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3

Formula

C₅H₁₀O

PubChem ID

11173

Molweight

86.134

LogP

0.84

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alkenes Alcohols

mVOC Specific Details

MS-Links

MS-MS Spectrum 102047

MS-MS Spectrum 167773

MS-MS Spectrum 102045

MS-MS Spectrum 102046

MS-MS Spectrum 167774

MS-MS Spectrum 167772

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Bacteria	Staphylococcus Xylosus	n/a		Schulz and Dickschat, 2007
Bacteria	Streptomyces Caviscabies	n/a		Schulz and Dickschat, 2007
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Streptomyces Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Bacteria	Staphylococcus Xylosus	n/a	n/a
Bacteria	Streptomyces Caviscabies	n/a	n/a
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS

Methyl Furan-2-carboxylate

Mass-Spectra

Compound Details

Synonymous names

HDJLSECJEQSPKW-UHFFFAOYSA-N

Methyl pyromucate

METHYL FUROATE

Methyl 2-furancarboxylate

Methyl 2-furylcarboxylate

Pyromucic acid methyl ester

Furancarboxylic acid, methyl ester

Furoic acid methyl ester

2-Furancarboxylic Acid Methyl Ester

Methyl furan-2-carboxylate

2-(Methoxycarbonyl)furan

Methyl 2-furoate

METHYL-2-FUROATE

AC1L1YE9

2-methyl furate

ACMC-1BVH2

O9A8D29YDE

PubChem7090

M650

KSC493E6P

Furoic acid, methyl ester

UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N

furan-2-carboxylic acid methyl

Methyl .alpha.-furoate

UNII-O9A8D29YDE

2-furan carboxylic acid methyl ester

furan-2-carboxylic acid methyl ester

2-Furancarboxylic acid, methyl ester

F0075

2-Furoic acid methyl ester

CTK3J3267

RL04304

RP19666

SCHEMBL363937

NSC35551

VZ32543

CCRIS 2158

ZINC388192

HE000442

DTXSID7060598

STK397389

ZB011347

LS-2926

Furan-.alpha.-carboxylic acid methyl ester

BC218745

SBB059585

WLN: T5OJ BVO1

M-6041

2-FUROIC ACID, METHYL ESTER

AJ-20482

NSC-35551

NSC 35551

SC-50813

ST2413494

TRA0032626

TRA0065124

AK-73007

BR-73007

KB-86363

ANW-75614

AN-21620

MFCD00003236

ZINC00388192

ST50715784

RTR-021059

TR-021059

Methyl 2-furoate, 98%

KB-114546

DB-003714

AM20100488

AI3-23585

Q-100703

I14-1083

AKOS000120062

FT-0612467

BRN 0111110

FEMA No. 2703

I14-23319

I14-21911

I14-13671

611-13-2

Methyl 2-furoate, >=98%, FG

MCULE-5445948487

EINECS 210-254-6

Methyl 2-furoate, natural, 99%, FG

MolPort-001-769-056

5-18-06-00103 (Beilstein Handbook Reference)

Microorganism:

Yes

IUPAC name

methyl furan-2-carboxylate

SMILES

COC(=O)C1=CC=CO1

Inchi

InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

Formula

C₆H₆O₃

PubChem ID

11902

Molweight

126.111

LogP

1.04

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Furan Esters furans ethers heterocyclic compounds

mVOC Specific Details

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Loktanella Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Nannocystis Exedens Na EB37	n/a		Dickschat et al., 2007
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a		Dickschat et al., 2007
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013
Fungi	Pholiota Squarrosa	n/a		Mueller et al., 2013
Fungi	Stropharia Rugosoannulata	n/a		Mueller et al., 2013
Fungi	Trichoderma Viride	n/a		Mueller et al., 2013
Fungi	Verticillium Longisporum	n/a		Mueller et al., 2013
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Loktanella Sp. Bio-204	n/a		Dickschat et al., 2005_4

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Loktanella Sp.	n/a	n/a
Bacteria	Nannocystis Exedens Na EB37	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/a
Fungi	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Pholiota Squarrosa	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Stropharia Rugosoannulata	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Trichoderma Viride	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Verticillium Longisporum	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Loktanella Sp. Bio-204	n/a	n/a

Methyl 4-methylpentanoate

Mass-Spectra

Compound Details

Synonymous names

Methyl isobutylacetate

Methyl isohexanoate

Methyl isocaproate

KBCOVKHULBZKNY-UHFFFAOYSA-N

METHYL 4-METHYLPENTANOATE

Methyl 4-methylvalerate

4-methylpentanoic acid methyl ester

J4R2BY5GJT

methyl 4-methyl valerate

4-Methylvaleric acid methyl ester

UNII-J4R2BY5GJT

CTK6J2124

4-Methylvaleric acid, methyl ester

SCHEMBL125808

AC1L2955

DTXSID0062393

OR246427

OR010989

Methyl 4-methylvalerate, >=97%

ZINC2038642

CJ-32150

KB-78710

LMFA07010953

PENTANOIC ACID,4-METHYL-, METHYL ESTER

AKOS008903317

FEMA No. 2721

Pentanoic acid, 4-methyl-, methyl ester

Valeric acid, 4-methyl-, methyl ester

2412-80-8

EINECS 219-320-9

Microorganism:

Yes

IUPAC name

methyl 4-methylpentanoate

SMILES

CC(C)CCC(=O)OC

Inchi

InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3

Formula

C₇H₁₄O₂

PubChem ID

17008

Molweight

130.187

LogP

1.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Esters

mVOC Specific Details

MS-Links

MS-MS Spectrum 130334

MS-MS Spectrum 71629

MS-MS Spectrum 130333

MS-MS Spectrum 71630

MS-MS Spectrum 71628

MS-MS Spectrum 130332

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Actinomycetes Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Clostridium Difficile		outbreak 2006 UK	Rees et al 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes

(methyltrisulfanyl)methane

Mass-Spectra

Compound Details

Synonymous names

methylsulfanyldisulfanyl-methane

dimethyltrisulfane

DIMETHYLTRISULFIDE

Dimethyl trisulfide

Dimethyl trisulphide

(methyltrisulfanyl)methane

YWHLKYXPLRWGSE-UHFFFAOYSA-N

Methyl trisulfide

Dimethyl trisulfide, analytical standard

DMTS

Trisulfide, dimethyl

CH3SSSCH3

trisulfane, dimethyl-

AC1L2DW2

ACMC-1CKK0

2,4-Trithiapentane

KSC223A3D

1,3-Dimethyltrisulfane #

CTK1C3031

D3418

SCHEMBL446658

NSC97324

Methyl trisulfide (8CI)

3E691T3NL1

C08372

CHEBI:4614

2,3,4-Trithiapentane

OR352850

OR022978

DTXSID9063118

Jsp006510

A823301

ZINC4097550

UNII-3E691T3NL1

AN-20923

CJ-11315

CC-26995

Dimethyl trisulfide, >=98%, FG

TRA0026026

ANW-28444

NSC-97324

NSC 97324

FCH1116209

MFCD00039808

C-34424

ZINC04097550

RT-000574

AI3-26172

DB-003633

AKOS015897465

I09-0152

Q-100435

FEMA No. 3275

3658-80-8

EINECS 222-910-9

85931-54-0

MolPort-003-939-109

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

Microorganism:

Yes

IUPAC name

(methyltrisulfanyl)methane

SMILES

CSSSC

Inchi

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

Formula

C₂H₆S₃

PubChem ID

19310

Molweight

126.25

LogP

1.94

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Sulfides Sulfide thioethers sulfur compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 155616

MS-MS Spectrum 49154

MS-MS Spectrum 155618

MS-MS Spectrum 155617

MS-MS Spectrum 49152

MS-MS Spectrum 49153

Microorganisms emitting the compound

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

Method

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

3-hydroxypentan-2-one

Compound Details

Synonymous names

Acetylethylcarbinol

ACETYLethyl CARBINOL

HDKKRASBPHFULQ-UHFFFAOYSA-N

acetyl propanol

Acetyl ethyl carbinol

1-Hydroxypropyl methyl ketone

AC1L1X7W

Methyl furan-2-carboxlate

3-hydroxypentan-2-one

3-HYDROXY-2-PENTANONE

CTK1C3790

SCHEMBL107741

1-Acetyl-1-propanol

2-pentanon-3-ol

OR035792

OR256833

AN-21741

LMFA12000022

AKOS023427493

2-PENTANONE 3-HYDROXY-

2-Pentanone, 3-hydroxy-

FEMA No. 3550

FT-0615809

3142-66-3

Microorganism:

Yes

IUPAC name

3-hydroxypentan-2-one

SMILES

CCC(C(=O)C)O

Inchi

InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3

Formula

C₅H₁₀O₂

PubChem ID

62484

Molweight

102.133

LogP

0.38

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones Alcohols

mVOC Specific Details

MS-Links

MS-MS Spectrum 149713

MS-MS Spectrum 87246

MS-MS Spectrum 87248

MS-MS Spectrum 149712

MS-MS Spectrum 87247

MS-MS Spectrum 149714

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Cyanobacteria	n/a		Schulz and Dickschat, 2007
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS

4-methyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names

ALZLTHLQMAFAPA-UHFFFAOYSA-N

3-Methylbutyrolactone

3-Methylbutanolide

AC1Q6HNJ

s-beta-Methyl-gamma-butyrolactone

4-Methyltetrahydrofuran-2-one

AC1L406F

SCHEMBL45956

3-methyl-4-butyrolactone

3-Methyl-4-butanolide

CTK4D2823

HMDB02167

4-methyloxolan-2-one

HE151277

HE027665

HE296852

NSC134770

(R)-SS-METHYL-?-BUTYROLACTONE

KB-76587

4-Methyl-dihydro-furan-2-one

NSC 134770

NSC-134770

4-Methyldihydro-2(3H)-furanone

AKOS026674374

s-.beta.-Methyl-.gamma.-butyrolactone

.beta.-Methyl-.gamma.-butyro-lactone

dihydro-4-methyl-2(3H)-Furanone

4-Methyldihydro-2(3H)-furanone #

1679-49-8

EINECS 264-725-6

2(3H)-Furanone,dihydro-4-methyl-

METHYL, (TETRAHYDRO-5-OXO-3-FURANYL)-

MolPort-037-962-018

2(3H)-Furanone, dihydro-4-methyl-

(S)-(-)-3-Methyl-gamma-butyrolactone

(S)-Dihydro-4-methylfuran-2(3H)-one

(S)-(-)-3-Methyl-.gamma.-butyrolactone

2(3H)-Furanone, dihydro-4-methyl- (8CI)(9CI)

Microorganism:

Yes

IUPAC name

4-methyloxolan-2-one

SMILES

CC1CC(=O)OC1

Inchi

InChI=1S/C5H8O2/c1-4-2-5(6)7-3-4/h4H,2-3H2,1H3

Formula

C₅H₈O₂

PubChem ID

98451

Molweight

100.117

LogP

0.51

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Lactone lactones esters heterocyclic compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 71775

MS-MS Spectrum 71777

MS-MS Spectrum 130515

MS-MS Spectrum 71776

MS-MS Spectrum 130517

MS-MS Spectrum 130516

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	Loktanella Sp. Bio-204	n/a		Dickschat et al., 2005_4
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Loktanella Sp.	n/a		Schulz and Dickschat, 2007
Fungi	Tuber Borchii		T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	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	Loktanella Sp. Bio-204	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Loktanella Sp.	n/a	n/a
Fungi	Tuber Borchii			Yes

2-hydroxypentan-3-one

Compound Details

Synonymous names

QMXCHEVUAIPIRM-UHFFFAOYSA-N

AC1LAW2E

2-Hydroxy-3-pentanone

2-hydroxypentan-3-one

SCHEMBL105913

3-pentanon-2-ol

2-hydroxy-pentan-3-one

LMFA12000015

3-Pentanone, 2-hydroxy-

AKOS014198153

5704-20-1

Microorganism:

Yes

IUPAC name

2-hydroxypentan-3-one

SMILES

CCC(=O)C(C)O

Inchi

InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h4,6H,3H2,1-2H3

Formula

C₅H₁₀O₂

PubChem ID

521790

Molweight

102.133

LogP

0.56

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones Alcohols

mVOC Specific Details

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
Bacteria	Paenibacillus Polymyxa Sb3-1		collection TU Graz	Rybakova et al. 2017
Bacteria	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Bacteria	Cyanobacteria	n/a		Schulz and Dickschat, 2007
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016

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
Bacteria	Paenibacillus Polymyxa Sb3-1		GC-MS / SPME	no
Bacteria	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS

Methyl 2-phenylacetate

Mass-Spectra

Compound Details

Synonymous names

Methyl benzeneethanoate

Methyl benzeneacetate

Methyl phenylethanoate

METHYL PHENYLACETATE

CRZQGDNQQAALAY-UHFFFAOYSA-N

Phenylacetic acid methyl

Methyl benzene acetate

Methyl phenylacetate, analytical standard

Methyl alpha-toluate

methyl phenyl acetate

Phenylacetic Acid Methyl Ester

alpha-phenylacetic acid methyl ester

AC1Q5ZUJ

Methyl 2-phenylacetate

benzene acetic acid methyl ester

Benzeneacetic acid, methyl ester

phenyl acetic acid methyl ester

Phenyl-acetic acid methyl ester

Phenylacetic acid, methyl ester

AC1L1P1D

Methyl 2-phenyl acetate

2-Phenylacetic acid methyl ester

SCHEMBL4675

Methyl alpha-toluate; Phenylacetic acid methyl ester

KSC175C1T

NSC9405

Methyl .alpha.-toluate

CTK0H5119

D4PDC41X96

P0125

EBD50083

WLN: 1OV1R

RP17360

ZINC388061

UNII-D4PDC41X96

BBL010506

DTXSID1044352

NSC-9405

NSC401667

OR034300

AK163377

SBB058223

STL146152

ZB011258

LS-2954

CHEMBL3189123

ACMC-2097v7

CJ-03094

SC-26761

ANW-14465

DSSTox_GSID_44352

AN-24576

AB1011175

KB-54814

MFCD00008453

DSSTox_CID_24352

ZINC00388061

BB_SC-7169

DSSTox_RID_80161

AI3-01971

RTR-000377

Acetic acid, phenyl-, methyl ester

NSC-401667

NSC 401667

ST24047740

ST50824226

TR-000377

Methyl phenylacetate, ReagentPlus(R), >=99%

I14-7331

AKOS000119976

FT-0653159

TRA-0184135

FEMA No. 2733

Tox21_300792

Methyl phenylacetate, >=98%, FCC, FG

101-41-7

Methyl phenylacetate, Vetec(TM) reagent grade, 98%

MCULE-9593207528

NCGC00254696-01

NCGC00248170-01

EINECS 202-940-9

CAS-101-41-7

EC 202-940-9

MolPort-001-788-281

InChI=1/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H

Microorganism:

Yes

IUPAC name

methyl 2-phenylacetate

SMILES

COC(=O)CC1=CC=CC=C1

Inchi

InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

Formula

C₉H₁₀O₂

PubChem ID

7559

Molweight

150.177

LogP

1.76

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids esters

mVOC Specific Details

MS-Links

MS-MS Spectrum 121204

MS-MS Spectrum 48157

MS-MS Spectrum 121205

MS-MS Spectrum 48158

MS-MS Spectrum 48156

MS-MS Spectrum 121203

1D-NMR-Links

1D NMR Spectrum 4020

1D NMR Spectrum 3763

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Mycobacterium Tuberculosis	n/a	Respiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)	Syhre et al., 2008
Fungi	Antrodia Camphorata			Chiang et al. 2013
Fungi	Antrodia Cinnamomea			Chen et al. 2007
Fungi	Gleophyllum Odoratum	na	Sachsenwald near Hamburg	RÃ¶secke et al., 2000
Fungi	Gloeophyllum Odoratum			Kahlos et al. 1994
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Mycobacterium Tuberculosis	Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP	Solid phase micro-extraction (SPME), GC/MS-MS
Fungi	Antrodia Camphorata			no
Fungi	Antrodia Cinnamomea			no
Fungi	Gleophyllum Odoratum	na	GC/MS	No
Fungi	Gloeophyllum Odoratum			no
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS

2-methyl-1,10-dioxaspiro[4.5]decane

Compound Details

Synonymous names

JQEFEBJVAHPKHX-UHFFFAOYSA-N

AC1LC24F

CTK2H1804

HE149866

DTXSID80340870

SCHEMBL16161408

LMPK09000011

73046-14-7

2-Methyl-1,6-dioxaspiro[4.5]decane

3-methyl-4,10-dioxaspiro[4.5]decane

2-Methyl-1,6-dioxaspiro[4.5]decane #

1,6-Dioxaspiro[4.5]decane, 2-methyl-

Microorganism:

Yes

IUPAC name

2-methyl-1,10-dioxaspiro[4.5]decane

SMILES

CC1CCC2(O1)CCCCO2

Inchi

InChI=1S/C9H16O2/c1-8-4-6-9(11-8)5-2-3-7-10-9/h8H,2-7H2,1H3

Formula

C₉H₁₆O₂

PubChem ID

568216

Molweight

156.225

LogP

1.85

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS

Results for: Species: Salinispora tropica CNB-440 Signature

Diphenylmethanone

Compound Details

mVOC Specific Details

2-phenylethanol

Compound Details

mVOC Specific Details

2-methylpropanoic Acid

Compound Details

mVOC Specific Details

Methyl Benzoate

Compound Details

mVOC Specific Details

1,3-benzothiazole

Compound Details

mVOC Specific Details

Oxolan-2-one

Compound Details

mVOC Specific Details

5-methyloxolan-2-one

Compound Details

mVOC Specific Details

Hexan-1-ol

Compound Details

mVOC Specific Details

Cyclopentanone

Compound Details

mVOC Specific Details

3-methylbutanoic Acid

Compound Details

mVOC Specific Details

Methyl 3-methylbutanoate

Compound Details

mVOC Specific Details

3-methylbut-2-en-1-ol

Compound Details

mVOC Specific Details

Methyl Furan-2-carboxylate

Compound Details

mVOC Specific Details

Methyl 4-methylpentanoate

Compound Details

mVOC Specific Details

(methyltrisulfanyl)methane

Compound Details

mVOC Specific Details

3-hydroxypentan-2-one

Compound Details

mVOC Specific Details

4-methyloxolan-2-one

Compound Details

mVOC Specific Details

2-hydroxypentan-3-one

Compound Details

mVOC Specific Details

Methyl 2-phenylacetate

Compound Details

mVOC Specific Details

2-methyl-1,10-dioxaspiro[4.5]decane

Compound Details

mVOC Specific Details

Results for:
Species: Salinispora tropica CNB-440

Signature