Results for:
Species: Ralstonia solanacearum

Propan-2-one

Mass-Spectra

Compound Details

Synonymous names
Dimethylformaldehyde
dimethylcetone
dimethylketone
Dimethyl formaldehyde
Dimethylketal
Dimethylketon
methylketone
isopropanal
CSCPPACGZOOCGX-UHFFFAOYSA-N
Propanon
propanone
Sasetone
Aceton
acetone
Acetone, Spectrophotometric Grade
Azeton
beta-Ketopropane
Chevron acetone
Citronellidene Acetone; Baccartol
Dimethyl ketone
Pyroacetic acid
Pyroacetic ether
2propanone
b-Ketopropane
Dimethylketone, Pyroacetic acid
Ketone propane
Methyl ketone
methyl-ketone
Acetone HP
Acetone HPLC grade
Acetone, analytical standard
Acetone, Environmental Grade
Acetone, Semiconductor Grade
d-acetone
Acetone Reagent Grade ACS
Ketone, dimethyl
2-propanal
2-propanone
Acetone, technical grade
ACETONE, ACS
ACETONE, HPLC
AC1L18NO
Acetone, ACS reagent
Acetone, HPLC Grade
Acetone, suitable for determination of dioxins
.beta.-Ketopropane
Acetone (natural)
Acetone, for HPLC
ACMC-1AI6Y
Ketone, dimethyl-
Pyroacetic spirit (archaic)
Acetone, pharmaceutical secondary standard; traceable to USP
Acetone, puriss.
HSDB 41
KSC353M9B
propan-2-one
UNII-N4G9GAT76C component CSCPPACGZOOCGX-UHFFFAOYSA-N
CHEMBL14253
UN1090
A0054
Acetone (NF)
Acetone (TN)
Acetone [NF]
Acetone p.A.
c0556
CTK2F3690
HMDB01659
RL04583
(CH3)2CO
1364PS73AF
C00207
CCRIS 5953
D02311
RCRA waste number U002
WLN: 1V1
ZINC895111
Aceton (GERMAN, POLISH)
Acetone, >=99%, meets FCC analytical specifications
Acetone, GC, for residue analysis
Acetone, United States Pharmacopeia (USP) Reference Standard
DTXSID8021482
LS-1566
NSC135802
OR034251
OR325696
UN 1090
Acetone oil (Salt/Mix)
Acetone, natural, >=97%
CHEBI:15347
DSSTox_CID_1482
UNII-1364PS73AF
AN-41894
DSSTox_GSID_21482
KB-47075
Acetone, 99.5%
Acetone, LR, >=99%
Caswell No. 004
DSSTox_RID_76176
LMFA12000057
MFCD00008765
ZINC00895111
AI3-01238
NSC 135802
NSC-135802
RTR-022713
TR-022713
Acetone, ACS spectrophotometric grade, >=99.5%
AKOS000120890
EPA Pesticide Chemical Code 004101
RCRA waste no. U002
Aceton [German, Dutch, Polish]
Acetone, for chromatography, >=99.8%
Acetone, histological grade, >=99.5%
Acetone, Laboratory Reagent, >=99.5%
FEMA No. 3326
FT-0621799
FT-0671108
67-64-1
Acetone, 99% 1L
I14-51516
Tox21_111096
Tox21_202480
Acetone, >=99.5%, ACS reagent
Acetone, >=99.5%, for residue analysis
Acetone, ACS reagent, >=99.5%
Acetone, AR, >=99.5%
Acetone, for residue analysis, >=99.5%
Acetone, UV HPLC spectroscopic, 99.8%
CAS-67-64-1
2-Propanone, >60% in a non hazardous diluent
4468-52-4
Acetone, for HPLC, >=99.8%
Acetone, for HPLC, >=99.9%
Acetone, JIS special grade, >=99.5%
NCGC00091179-01
NCGC00260029-01
Acetone, puriss., 99.0%
Acetone, SAJ first grade, >=99.0%
EINECS 200-662-2
Acetone [UN1090] [Flammable liquid]
UN 1091 (Salt/Mix)
EC 200-662-2
2941-EP1441224A2
2941-EP2269975A2
2941-EP2269977A2
2941-EP2269986A1
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6121-EP0930075A1
Acetone, for residue analysis, suitable for 5000 per JIS
MolPort-000-871-974
Acetone [UN1090] [Flammable liquid]
79278-EP2305695A2
79278-EP2305696A2
79278-EP2305697A2
79278-EP2305698A2
81217-EP2298761A1
81217-EP2301544A1
81217-EP2305254A1
81217-EP2305687A1
88746-EP2275105A1
88746-EP2305825A1
Acetone, for luminescence, >=99.5% (GC)
Acetone, purum, >=99.0% (GC)
Acetone, ReagentPlus(R), phenol free, >=99.5%
Acetone, semiconductor grade MOS PURANAL(TM) (Honeywell 17921)
Acetone, semiconductor grade ULSI PURANAL(TM) (Honeywell 17014)
Acetone, semiconductor grade VLSI PURANAL(TM) (Honeywell 17617)
Acetone, for HPLC, >=99.8% (GC)
2-Propanone, >10 - 60% in a non hazardous diluent
Acetone, for UV-spectroscopy, ACS reagent, >=99.7% (GC)
Acetone solution, contains 20.0 % (v/v) acetonitrile, for HPLC
InChI=1/C3H6O/c1-3(2)4/h1-2H
Acetone, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Acetone solution, certified reference material, 2000 mug/mL in methanol: water (9:1)
Acetone, puriss., meets analytical specification of Ph. Eur., BP, NF, >=99% (GC)
Acetone, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC)
Microorganism:

Yes

IUPAC namepropan-2-one
SMILESCC(=O)C
InchiInChI=1S/C3H6O/c1-3(2)4/h1-2H3
FormulaCH3COCH3
PubChem ID180
Molweight58.08
LogP0.11
Atoms10
Bonds9
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones

mVOC Specific Details

Volatilization
The Henry's Law constant for acetone was measured as 3.50X10-5 atm-cu m/mole(SRC) at 25 deg C(1). This value indicates that acetone 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 approximately 21 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as approximately 8.8 days(SRC). Volatilization rate constants of acetone measured in an experimental stream (234 m long, water velocity 0.67 m/min) were in the range of 8.23X10-4 min-1 to 11.1X10-4 min-1(3); these rate constants correspond to volatilization half-lives of about 10-14 hours(3). Similar experiments in the same stream measured acetone volatilization rate constants in the range of 6.22X10-4 min-1 to 14.5X10-4 min-1(4,5); these rate constants correspond to volatilization half-lives of about 8-18 hours(4,5). Acetone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 231 mm Hg at 25 deg C(6).
Literature: (1) Benkelberg HJ et al; J Atmos Chem 20: 17-34 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Rathbun RE et al; J Hydrol 104: 181-209 (1988) (4) Rathbun RE et al; J Hydrol 123: 225-42 (1991) (5) Rathbun RE et al; Environ Pollut 79: 153-62 (1993) (6) Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of acetone can be estimated to be 2.4(SRC). According to a classification scheme(2), this estimated Koc value suggests that acetone is expected to have very high mobility in soil. In sorption studies, acetone showed no adsorption to montorillonite, kaolinite clay, or stream sediment(3,4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Feb 10, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Rathbun RE et al; Chemosphere 11: 1097-114 (1982) (4) Wolfe TA et al; J Water Pollut Control Fed 58: 68-76 (1986)
Vapor Pressure
PressureReference
231 mm Hg at 25 deg CAlarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Megaterium USB2103lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiPhomopsis Sp.naendophyte of Odontoglossum sp.Singh et al., 2011
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaEscherichia Colin/aBunge et al., 2008
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
BacteriaSaccharomonospora Rectivirgula DSM 43113nasoil Wilkins, 1996
BacteriaShigella Flexnerin/aBunge et al., 2008
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus IFO 13014n/aSchoeller et al., 2002
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus CBS 659.68n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes IFO 13814n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus IFO 13255n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 6445n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 243n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
BacteriaThermoactinomyces Vulgaris DSM 43016nasoilWilkins, 1996
FungiCandida Tropicalisn/aBunge et al., 2008
FungiCeratocystis Sp.Inhibited growth of fungi. Has no effect on bacteria.Stotzky and Schenk, 1976
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
FungiThielaviopsis BasicolaInhibited growth of fungi. Has no effect on bacteria.Stotzky and Schenk, 1976
FungiTrichoderma Sp.Inhibited growth of fungi. Has no effect on bacteria.Stotzky and Schenk, 1976
FungiTrichoderma VirideHung et al., 2013
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
Fungi Penicillium CamembertiLarsen 2002
Fungi Penicillium CaseifulvumLarsen 2002
BacteriaBacillus Simplexn/aGu et al., 2007
BacteriaBacillus Subtilisn/aGu et al., 2007
BacteriaBacillus Weihenstephanensisn/aGu et al., 2007
BacteriaMicrobacterium Oxydansn/aGu et al., 2007
BacteriaSerratia Marcescensn/aGu et al., 2007
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStenotrophomonas Maltophilian/aGu et al., 2007
BacteriaStreptomyces Lateritiusn/aGu et al., 2007
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Oligospermumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Megaterium USB2103King's B AgarSPME-GC/MSNo
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
FungiPhomopsis Sp.PDA mediumSPME-GC/MSYes
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiTrichodema PseudokoningiiMalt extract/Low mediumGC/MS
FungiTrichodema VirideMalt extract/Low mediumGC/MS
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaEscherichia Colin/an/a
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
BacteriaSaccharomonospora Rectivirgula DSM 43113Nutrient agar CM3GC/MS
BacteriaShigella Flexnerin/an/a
BacteriaStreptomyces Diastatochromogenes ETH 18822Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Albidoflavus AMI 246n/an/a
BacteriaStreptomyces Albus IFO 13014n/an/a
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/an/a
BacteriaStreptomyces Antibioticus CBS 659.68n/an/a
BacteriaStreptomyces Antibioticus ETH 22014n/an/a
BacteriaStreptomyces Aureofaciens ETH 28832n/an/a
BacteriaStreptomyces Coelicolor DSM 40233n/an/a
BacteriaStreptomyces Diastatochromogenes ETH 18822n/an/a
BacteriaStreptomyces Diastatochromogenes IFO 13814n/an/a
BacteriaStreptomyces Griseus ATCC 23345n/an/a
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hirsutus ATCC 19773n/an/a
BacteriaStreptomyces Hirsutus ETH 1666n/an/a
BacteriaStreptomyces Hygroscopicus ATCC 27438n/an/a
BacteriaStreptomyces Hygroscopicus IFO 13255n/an/a
BacteriaStreptomyces Murinus DSM 40091n/an/a
BacteriaStreptomyces Murinus NRRL 8171n/an/a
BacteriaStreptomyces Olivaceus ETH 6445n/an/a
BacteriaStreptomyces Olivaceus ETH 7437n/an/a
BacteriaStreptomyces Rishiriensis AMI 224n/an/a
BacteriaStreptomyces Spp. AMI 240n/an/a
BacteriaStreptomyces Spp. AMI 243n/an/a
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/an/a
BacteriaThermoactinomyces Vulgaris DSM 43016Nutrient agar CM3GC/MS
FungiCandida Tropicalisn/an/a
FungiCeratocystis Sp.n/an/a
FungiPenicillium Commune PittDG18GC/MS
FungiPhialophora Fastigiata ConantDG18GC/MS
FungiThielaviopsis Basicolan/an/a
FungiTrichoderma Sp.n/an/a
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS
Fungi Penicillium Camembertino
Fungi Penicillium Caseifulvumno
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaSerratia Marcescensn/an/a
BacteriaStaphylococcus Sciuri863 liquid mediumSPME-GC/MS
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Oligospermumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


Butan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Methylolpropane
Propylcarbinol
Propylmethanol
Butyralcohol
Hydroxybutane
Butalcohol
Tin tetrabutanolate
butaneol
Butanolen
Butanolo
Hemostyp
LRHPLDYGYMQRHN-UHFFFAOYSA-N
n-Butanolbutanolen
Alcool butylique
butanol
Butyl hydroxide
Butylic alcohol
Butylowy alkohol
Butyric alcohol
butyrol
Butyryl alcohol
Propyl carbinol
BuOH
Butyl alcohol
Butyl hydrate
n-butylalcohol
n-Butylalkohol
1-butylalcohol
1-hydroxybutane
4-hydroxybutyl
n-butanol
Normal primary butyl alcohol
1BO
n-BuOH
n-butyl alcohol
1 Butanol
1-butanol
butanol-1
Butyl Alcohol Reagent Grade ACS
Butyric or normal primary butyl alcohol
1-Butyl alcohol
AC1L18UJ
AC1Q2X7I
Butanolen [Dutch]
Butanolo [Italian]
BUTYL ALCOHOL, ACS
1-Butanol, analytical standard
1-Butanol, anhydrous
Alcool butylique [French]
Butanol [French]
Butylowy alkohol [Polish]
HSDB 48
n-C4H9OH
UNII-WB09NY83YA component LRHPLDYGYMQRHN-UHFFFAOYSA-N
1 -butanol
1- butanol
1-Butanol, Ultrapure, Spectrophotometric Grade
ACMC-209oic
Butan-1-ol
Butyl Alcohol (Fragrance Grade)
Butyl Alcohol (Industrial Grade)
Butyl alcohol (natural)
CHEMBL14245
8PJ61P6TS3
B0228
B0704
B0944
BDBM36173
CTK1C6146
HMDB04327
V0248
WLN: Q4
BIDD:ER0611
Butyl alcohol (NF)
CCS 203
DB02145
NSC62782
RP18337
1-Butanol, HPLC Grade
bmse000447
C06142
CCRIS 4321
D03200
LTBB002056
n-Butan-1-ol
RCRA waste number U031
UNII-8PJ61P6TS3
1-Butanol, for HPLC
1-Butanol, pharmaceutical secondary standard; traceability to USP
Butanol, 1-
DTXSID1021740
FEMA Number 2178
LP046272
LP106976
LS-1603
OR033990
OR236784
OR242424
OR261575
OR332997
STL264186
1-Butanol, for HPLC Solvent
BUTYL, 1-HYDROXY-
CHEBI:28885
DSSTox_CID_1740
ZINC1530354
AN-41948
ANW-36034
BP-30034
CJ-05197
CJ-23962
DSSTox_GSID_21740
KB-11821
Nat. Butanol (Butyl alcohol)
NSC 62782
NSC-62782
SC-25168
TRA0041832
1-Butanol, 99%
DSSTox_RID_76300
LMFA05000109
MFCD00002964
ZINC01530354
AI3-00405
RTR-023486
AKOS000249218
I14-2606
RCRA waste no. U031
ZINC100492542
ZINC103672412
1-Butanol, United States Pharmacopeia (USP) Reference Standard
FEMA No. 2178
FT-0607555
71-36-3
Z966690700
Tox21_111046
Tox21_200741
1-Butanol, 99.9%
1-Butanol, for molecular biology, >=99%
1-Butanol, LR, >=99%
3B1-003595
3B1-004538
3B1-006953
F0001-1830
NA 1120 (Related)
1-Butanol, spectrophotometric grade, 99.5%
Butyl alcohol, >=99.9%, FCC
CAS-71-36-3
5593-70-4
MCULE-1571156443
NCGC00090961-01
NCGC00090961-02
NCGC00090961-03
NCGC00258295-01
EINECS 200-751-6
EINECS 238-128-6
1-Butanol, anhydrous, 99.8%
35296-72-1
42031-19-6
409-EP2269993A1
409-EP2269994A1
409-EP2269995A1
409-EP2270000A1
409-EP2270012A1
409-EP2270013A1
409-EP2272516A2
409-EP2272832A1
409-EP2272846A1
409-EP2272849A1
409-EP2274983A1
409-EP2275409A1
409-EP2275413A1
409-EP2275422A1
409-EP2277858A1
409-EP2277866A1
409-EP2277868A1
409-EP2277869A1
409-EP2277870A1
409-EP2277875A2
409-EP2277880A1
409-EP2280005A1
409-EP2281812A1
409-EP2281818A1
409-EP2287154A1
409-EP2287156A1
409-EP2289871A1
409-EP2289880A1
409-EP2289884A1
409-EP2289897A1
409-EP2289965A1
409-EP2292592A1
409-EP2292608A1
409-EP2292610A1
409-EP2292624A1
409-EP2295412A1
409-EP2295413A1
409-EP2295418A1
409-EP2295424A1
409-EP2298076A1
409-EP2298077A1
409-EP2298313A1
409-EP2298738A1
409-EP2298746A1
409-EP2298747A1
409-EP2298760A1
409-EP2298769A1
409-EP2298777A2
409-EP2298828A1
409-EP2301353A1
409-EP2301627A1
409-EP2301928A1
409-EP2305031A1
409-EP2305034A1
409-EP2305035A1
409-EP2305219A1
409-EP2305625A1
409-EP2305642A2
409-EP2305655A2
409-EP2305667A2
409-EP2305680A2
409-EP2305681A1
409-EP2305685A1
409-EP2305686A1
409-EP2308510A1
409-EP2308839A1
409-EP2308849A1
409-EP2308850A1
409-EP2308857A1
409-EP2308858A1
409-EP2308866A1
409-EP2308867A2
409-EP2308869A1
409-EP2308878A2
409-EP2311801A1
409-EP2311802A1
409-EP2311803A1
409-EP2311807A1
409-EP2311815A1
409-EP2311816A1
409-EP2311817A1
409-EP2311824A1
409-EP2311838A1
409-EP2314558A1
409-EP2314576A1
409-EP2314591A1
409-EP2371797A1
409-EP2371798A1
409-EP2371811A2
409-EP2371814A1
409-EP2371823A1
409-EP2374538A1
409-EP2374791A1
409-EP2375479A1
409-EP2377510A1
1-Butanol, ACS reagent, >=99.4%
1-Butanol, AR, >=99.5%
107569-51-7
220713-25-7
1-Butanol, UV HPLC spectroscopic, 99.5%
7730-EP2269990A1
7730-EP2270008A1
7730-EP2272517A1
7730-EP2272813A2
7730-EP2275423A1
7730-EP2277866A1
7730-EP2277876A1
7730-EP2280014A2
7730-EP2281822A1
7730-EP2284159A1
7730-EP2284160A1
7730-EP2284165A1
7730-EP2284169A1
7730-EP2284172A1
7730-EP2284174A1
7730-EP2286811A1
7730-EP2287161A1
7730-EP2287162A1
7730-EP2287168A2
7730-EP2289509A2
7730-EP2289892A1
7730-EP2292613A1
7730-EP2292614A1
7730-EP2292616A1
7730-EP2292617A1
7730-EP2295413A1
7730-EP2295424A1
7730-EP2295426A1
7730-EP2295427A1
7730-EP2295428A2
7730-EP2295435A1
7730-EP2298731A1
7730-EP2298732A1
7730-EP2298769A1
7730-EP2298773A1
7730-EP2301913A1
7730-EP2301914A1
7730-EP2301928A1
7730-EP2301936A1
7730-EP2305033A1
7730-EP2305825A1
7730-EP2308510A1
7730-EP2308832A1
7730-EP2308857A1
7730-EP2308861A1
7730-EP2311796A1
7730-EP2311797A1
7730-EP2311798A1
7730-EP2311799A1
7730-EP2311801A1
7730-EP2311802A1
7730-EP2311803A1
7730-EP2311818A1
7730-EP2311821A1
7730-EP2311830A1
7730-EP2314577A1
7730-EP2314585A1
7730-EP2316826A1
7730-EP2371797A1
7730-EP2371798A1
7730-EP2371805A1
7730-EP2371814A1
7730-EP2374783A1
7730-EP2377841A1
7730-EP2380873A1
MolPort-000-872-034
1-Butanol, for HPLC, >=99.7%
1-Butanol, JIS special grade, >=99.0%
Butyl alcohol, >=99.9%, FCC, FG
1-Butanol, for HPLC, 99.8%
1-Butanol, SAJ first grade, >=99.0%
55814-EP2269986A1
55814-EP2269992A1
55814-EP2269995A1
55814-EP2270008A1
55814-EP2272517A1
55814-EP2272817A1
55814-EP2275411A2
55814-EP2275414A1
55814-EP2277880A1
55814-EP2280001A1
55814-EP2280002A1
55814-EP2281563A1
55814-EP2281821A1
55814-EP2287152A2
55814-EP2292610A1
55814-EP2292617A1
55814-EP2295411A1
55814-EP2295414A1
55814-EP2295438A1
55814-EP2298753A1
55814-EP2298763A1
55814-EP2298768A1
55814-EP2301919A1
55814-EP2301923A1
55814-EP2305625A1
55814-EP2305642A2
55814-EP2305667A2
55814-EP2305676A1
55814-EP2305687A1
55814-EP2308838A1
55814-EP2308864A1
55814-EP2308866A1
55814-EP2371811A2
55814-EP2374780A1
55814-EP2374781A1
55814-EP2380568A1
68993-EP2277848A1
68993-EP2295412A1
68993-EP2295413A1
68993-EP2308861A1
68993-EP2371797A1
68993-EP2371798A1
71511-EP2277876A1
71511-EP2287165A2
71511-EP2287166A2
71511-EP2292614A1
71511-EP2292620A2
71511-EP2308833A2
1-Butanol, ACS, 99.4+%
127573-EP2269996A1
127573-EP2270113A1
127573-EP2272935A1
127573-EP2274983A1
127573-EP2275411A2
127573-EP2295402A2
137926-EP2269986A1
137926-EP2287152A2
137926-EP2292088A1
Butyl alcohol, natural, >=99.5%, FCC, FG
1-Butanol, for HPLC, >=99.8% (GC)
1-Butanol, HPLC, 99.0% min. 1L
1-Butanol, p.a., ACS reagent, 99.4%
BDBC6468-886D-4F6C-8746-734F2B63E6CE
1-Butanol, puriss. p.a., ACS reagent, >=99.5% (GC)
InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H
1-Butanol, ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%
1-Butanol, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC)
Microorganism:

Yes

IUPAC namebutan-1-ol
SMILESCCCCO
InchiInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
FormulaCH3CH2CH2CH2OH
PubChem ID263
Molweight74.123
LogP0.81
Atoms15
Bonds14
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for n-butyl alcohol is 8.81X10-6 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that n-butanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.7 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 29 days(SRC). n-Butyl alcohol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). n-Butyl alcohol is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-89 (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 Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The measured Koc of n-butyl alcohol is reported as 3.2(1). According to a classification scheme(2), this Koc value suggests that n-butyl alcohol is expected to have very high mobility in soil(SRC).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-7001 (2006). Supporting information available, as of June 9, 2014: http://pubs.acs.org/doi/suppl/10.1021/es060152f/suppl_file/es060152fsi20060905_091308.pdf (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
7.0 mm Hg at 25 deg CDaubert, 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
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Pumilus 43P2BRLobaria pulmonaria lichen thalli, AustriaCernava et al. 2015
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaEscherichia Colin/aBunge et al., 2008
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2017
BacteriaLeuconostoc Citreum CIRM1455nagoat cheese wheyPogačić et al., 2016
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaPaenibacillus Polymyxa Sb3-1collection TU GrazRybakova et al. 2017
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
BacteriaSalmonella Enterican/aBunge et al., 2008
BacteriaShigella Flexnerin/aBunge et al., 2008
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus IFO 13014n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor ATCC 21666n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes IFO 13814n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 6445n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 243n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
Fungi Ascocoryne SpGriffin et al. 2011
FungiAspergillus FlavusnanaSpraker et al., 2014
FungiCandida Tropicalisn/aBunge et al., 2008
Fungi Fusarium CulmorumSavel’eva et al 2015
Fungi Polysporus SulfureusHolighaus et al. 2014
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTrichoderma VirideHung et al., 2013
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiVerticillium Longisporumcollection TU GrazRybakova et al. 2017
FungiTrichoderma Pseudokoningii (T64)n/anot shownWheatley et al., 1997
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
BacteriaPseudomonas Chlororaphis 449naRhizosphere of maize, Kiev region, UkrainePopova et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Pumilus 43P2BRR2AGC/MS SPME
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaEscherichia Colin/an/a
BacteriaKlebsiella Pneumoniae ATCC 13883LBSPME / GCxGC-TOFMSno
BacteriaLeuconostoc Citreum CIRM1455curd-based broth mediumGC/MSYes
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaPaenibacillus Polymyxa Sb3-1GC-MS / SPMEno
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
BacteriaSalmonella Enterican/an/a
BacteriaShigella Flexnerin/an/a
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaStreptomyces Albidoflavus AMI 246n/an/a
BacteriaStreptomyces Albus IFO 13014n/an/a
BacteriaStreptomyces Antibioticus ETH 22014n/an/a
BacteriaStreptomyces Aureofaciens ETH 13387n/an/a
BacteriaStreptomyces Coelicolor ATCC 21666n/an/a
BacteriaStreptomyces Coelicolor DSM 40233n/an/a
BacteriaStreptomyces Diastatochromogenes IFO 13814n/an/a
BacteriaStreptomyces Griseus ATCC 23345n/an/a
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hirsutus ATCC 19773n/an/a
BacteriaStreptomyces Hirsutus ETH 1666n/an/a
BacteriaStreptomyces Hygroscopicus ATCC 27438n/an/a
BacteriaStreptomyces Murinus DSM 40091n/an/a
BacteriaStreptomyces Murinus NRRL 8171n/an/a
BacteriaStreptomyces Olivaceus ETH 6445n/an/a
BacteriaStreptomyces Olivaceus ETH 7437n/an/a
BacteriaStreptomyces Rishiriensis AMI 224n/an/a
BacteriaStreptomyces Spp. AMI 240n/an/a
BacteriaStreptomyces Spp. AMI 243n/an/a
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/an/a
Fungi Ascocoryne Spno
FungiAspergillus Flavusglucose minimal mediumSPME-GC/MSNo
FungiCandida Tropicalisn/an/a
Fungi Fusarium Culmorumno
Fungi Polysporus Sulfureusno
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiTrichodema PseudokoningiiLow mediumGC/MS
FungiTrichodema VirideLow mediumGC/MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS
FungiVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno
FungiTrichoderma Pseudokoningii (T64)minimal agarVOCS 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 25°C for 48h.
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
BacteriaPseudomonas Chlororaphis 449LB mediumSPME-GC/MSNo


Methanethiol

Mass-Spectra

Compound Details

Synonymous names
Methylmercaptaan
Mercaptomethane
Metilmercaptano
methylsulfanium
Methylmercaptan
Methaanthiol
Thiomethanol
methanethiol
Methanethiole
Thiomethane
Mercaptan methylique
Methanthiol
Methvtiolo
(Mercaptomethyl)polystyrene
LSDPWZHWYPCBBB-UHFFFAOYSA-N
Methyl sulfhydrate
Thiomethyl alcohol
Methyl thioalcohol
METHYL MERCAPTAN
methyl-mercaptan
methane thiol
methyl thiol
methyl-thiol
Methanethiol, purum
CH3SH
Methanethiol-S-d
Mercaptan C1
Metilmercaptano [Italian]
Metilmercaptano [Spanish]
Methylmercaptaan [Dutch]
Methanthiol [German]
Methvtiolo [Italian]
Z22
Mercaptan methylique [French]
AC1L1A8B
Methaanthiol [Dutch]
Methyl mercaptan (natural)
UN1064
CTK2H7493
HSDB 813
HMDB03227
C00409
2X8406WW9I
RCRA waste number U153
OR332408
NSC229573
OR000105
OR164971
OR230018
OR230158
UN 1064
DTXSID5026382
Methanethiol, >=98.0%
LS-2938
CHEBI:16007
UNII-2X8406WW9I
Methanethiol, 98.0%
AN-23827
SC-46829
NSC-229573
AKOS009157032
RCRA waste no. U153
BRN 1696840
FEMA No. 2716
FT-0696326
74-93-1
EINECS 200-822-1
63933-47-1
17719-48-1
InChI=1/CH4S/c1-2/h2H,1H
Methyl mercaptan [UN1064] [Poison gas]
(Mercaptomethyl)polystyrene, extent of labeling: ~2.0 mmol/g S loading
5188-07-8 (hydrochloride salt)
Methyl mercaptan [UN1064] [Poison gas]
4-01-00-01273 (Beilstein Handbook Reference)
21094-80-4 (mercury(2+) salt)
35029-96-0 (lead(2+) salt)
Microorganism:

Yes

IUPAC namemethanethiol
SMILESCS
InchiInChI=1S/CH4S/c1-2/h2H,1H3
FormulaCH4S
PubChem ID878
Molweight48.1
LogP0.84
Atoms6
Bonds5
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationThiols sulfur compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for methyl mercaptan is estimated as 0.0031 atm-cu m/mole(SRC) derived from its vapor pressure, 1,510 mm Hg(1), and water solubility, 15,400 mg/L(2). This Henry's Law constant indicates that methyl mercaptan is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 0.8 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 2.8 days(SRC). Methyl mercaptan's Henry's Law constant indicates that volatilization from moist soil surfaces is expected to occur(SRC). Methyl mercaptan is expected to volatilize rapidly from dry soil surfaces based upon its vapor pressure and because it is a gas a temperatures above 6 deg C(SRC). However, gaseous methyl mercaptan gas has been found to strongly adsorb to moist and dry soil surfaces suggesting that adsorption might be an environmental sink for methyl mercaptan(4). Therefore, the importance of volatilization from soil surfaces may be attenuated by adsorption(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Hine J, Mookerjee PK; J Org Chem 40: 292-8 (1975) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Smith KA et al; Soil Sci 116: 313-9 (1973)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of methyl mercaptan can be estimated to be 13(SRC). According to a classification scheme(2), this estimated Koc value suggests that methyl mercaptan is expected to have very high mobility in soil. Gaseous methyl mercaptan has been observed to partition to soils(3). For example, when gaseous methyl mercaptan was passed over six air-dried and moist (50% field capacity) soils, 2.4-32.1 mg/g and 2.2-21.4 mg/g of methyl mercaptan rapidly adsorbed to the dry and moist soils, respectively(3). Neither the capacity or rate of sorption was correlated to soil pH, organic matter content, or clay content; sterile controls ruled out the involvement of microorganisms(3); it was suggested that adsorption to soil surfaces might be an environmental sink for gaseous methyl mercaptan(3).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of July 19, 2012: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Smith KA et al; Soil Sci 116: 313-9 (1973)
Vapor Pressure
PressureReference
1,510 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAlcaligenes Faecalisn/aSchulz and Dickschat, 2007
BacteriaAlpha Proteobacteria Groupn/aSchulz and Dickschat, 2007
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaBrevibacterium Linensn/aSchulz and Dickschat, 2007
BacteriaCitrobacter Freundiin/aSchulz and Dickschat, 2007
BacteriaDesulfovibrio Acrylicusn/aSchulz and Dickschat, 2007
BacteriaEscherichia Colin/aBunge et al., 2008
BacteriaFusobacterium Nucleatumn/aSchulz and Dickschat, 2007
BacteriaGamma Proteobacterian/aSchulz and Dickschat, 2007
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2017
BacteriaLactobacillus Brevisn/aSchulz and Dickschat, 2007
BacteriaLactobacillus Hilgardiin/aSchulz and Dickschat, 2007
BacteriaLactobacillus Lactisn/aSchulz and Dickschat, 2007
BacteriaLactobacillus Plantarumn/aSchulz and Dickschat, 2007
BacteriaLactobacillus Sp.n/aSchulz and Dickschat, 2007
BacteriaLactococcus Sp.n/aSchulz and Dickschat, 2007
BacteriaOenococcus Oenin/aSchulz and Dickschat, 2007
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaParasporobacterium Paucivoransn/aSchulz and Dickschat, 2007
BacteriaPorphyromonas Gingivalisn/aSchulz and Dickschat, 2007
BacteriaPseudomonas Putida KT 2442nanaSchoeller et al., 1997
BacteriaPseudomonas Putida USB2105narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Tolaasii NCPPB 2192nanaCantore et al., 2015
BacteriaPseudomonas Tolaasii USB1nanaCantore et al., 2015
BacteriaPseudomonas Tolaasii USB66nanaCantore et al., 2015
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
BacteriaSalmonella Enterican/aBunge et al., 2008
BacteriaShigella Flexnerin/aBunge et al., 2008
BacteriaTreponema Denticolan/aSchulz and Dickschat, 2007
FungiCandida Tropicalisn/aBunge et al., 2008
FungiTuber Magnatumn/aItalian geographical areas (Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche)Gioacchini et al., 2008
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2016
BacteriaStreptococcus PneumoniaeclinicPreti., 2009
FungiSchizophyllum Communen/aStotzky and Schenk, 1976
BacteriaPseudomonas Perolens ATCC 10757nasterile fish muscle (Sebastes melanops)Miller et al., 1973
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAlcaligenes Faecalisn/an/a
BacteriaAlpha Proteobacteria Groupn/an/a
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaBrevibacterium Linensn/an/a
BacteriaCitrobacter Freundiin/an/a
BacteriaDesulfovibrio Acrylicusn/an/a
BacteriaEscherichia Colin/an/a
BacteriaFusobacterium Nucleatumn/an/a
BacteriaGamma Proteobacterian/an/a
BacteriaKlebsiella Pneumoniae ATCC 13883LBSPME / GCxGC-TOFMSno
BacteriaLactobacillus Brevisn/an/a
BacteriaLactobacillus Hilgardiin/an/a
BacteriaLactobacillus Lactisn/an/a
BacteriaLactobacillus Plantarumn/an/a
BacteriaLactobacillus Sp.n/an/a
BacteriaLactococcus Sp.n/an/a
BacteriaOenococcus Oenin/an/a
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaParasporobacterium Paucivoransn/an/a
BacteriaPorphyromonas Gingivalisn/an/a
BacteriaPseudomonas Putida KT 2442AB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid GC-FID,GC/MS
BacteriaPseudomonas Putida USB2105King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Tolaasii NCPPB 2192KBSPME-GC
BacteriaPseudomonas Tolaasii USB1KBSPME-GC
BacteriaPseudomonas Tolaasii USB66KBSPME-GC
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
BacteriaSalmonella Enterican/an/a
BacteriaShigella Flexnerin/an/a
BacteriaTreponema Denticolan/an/a
FungiCandida Tropicalisn/an/a
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
BacteriaKlebsiella Pneumoniae ATCC 13883LB GCxGC-TOF-MSno
BacteriaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
FungiSchizophyllum Communen/an/a
BacteriaPseudomonas Perolens ATCC 10757Trypticase soil agar (BBL)GC/MS


Methylsulfanylmethane

Mass-Spectra

Compound Details

Synonymous names
METHYLSULFANYLMETHANE
Methanethiomethane
Dimethylsulphide
Methylthiomethane
dimethylsulfane
Dimethylsulfid
dimethylsulfide
Methylsulphide
Methylthiomethyl radical
Thiobismethane
(Methylthiomethylidyne)radical
methylsulfide
Dimethyl monosulfide
Thiopropane
dimethyl sulphide
Dimethyl thioether
Methyl monosulfide
QMMFVYPAHWMCMS-UHFFFAOYSA-N
reduced dimethyl sulfoxide
dimethyl sulfide
Methyl sulphide
Methyl thioether
Thiobis-methane
(Methylsulfanyl)methane
Methyl sulfide
REDUCED-DMSO
(methylthio)methane
Dimethyl sulfide, analytical standard
Dimethyl sulfoxide(Reduced)
Sulfure de methyle
(Methylsulfanyl)methane #
2-Thiapropane
2-Thiopropane
AC1L1ANN
Exact-S
Thiobis(methane)
ACMC-1BBLH
C2H6S
Dimethylsulfid [Czech]
Nat. Dimethyl Sulfide
Dimethyl sulfide (natural)
Methane, thiobis-
QS3J7O7L3U
KSC377G0P
Sulfide, methyl-
6873AF
CHEMBL15580
Dimethyl sulfide, >=99%
UN1164
UNII-QS3J7O7L3U
CTK2H7307
Dimethyl sulfide, 98%
HMDB02303
HSDB 356
M0431
[SMe2]
RP18263
Sulfure de methyle [French]
C00580
LTBB002388
(CH3)2S
DTXSID9026398
LS-2960
methyl sulphide, dimethyl sulphide, exact-S, thiobismethane
OR000121
OR337379
STL481894
UN 1164
A838342
CHEBI:17437
AN-23841
ANW-36574
KB-76628
SC-26847
Dimethyl sulfide, >=99%, FCC
MFCD00008562
AI3-25274
RTR-024212
TR-024212
AKOS009031411
I09-0087
Q-100810
BRN 1696847
Dimethyl sulfide, anhydrous, >=99.0%
FEMA No. 2746
FT-0603084
Methane, 1,1'-thiobis-
75-18-3
Dimethyl sulfide, 99% 250ml
MCULE-4525381422
Dimethyl sulfide, redistilled, >=99%, FCC, FG
EINECS 200-846-2
31533-72-9
Dimethyl sulfide [UN1164] [Flammable liquid]
Dimethyl sulfide, >=95.0% (GC)
Dimethyl sulfide, natural, >=99%, FCC, FG
MolPort-003-928-951
Dimethyl sulfide [UN1164] [Flammable liquid]
13741-EP2269977A2
13741-EP2277865A1
13741-EP2280006A1
13741-EP2284171A1
13741-EP2287153A1
13741-EP2298767A1
13741-EP2305656A1
13741-EP2308851A1
13741-EP2308873A1
13741-EP2311820A1
13741-EP2314576A1
13741-EP2314587A1
13741-EP2316836A1
13838-EP2292595A1
13838-EP2295409A1
13838-EP2295426A1
13838-EP2295427A1
13838-EP2295437A1
13838-EP2298775A1
13838-EP2311820A1
13838-EP2316836A1
18767-EP2270003A1
18767-EP2272832A1
18767-EP2277848A1
18767-EP2292576A2
18767-EP2292597A1
18767-EP2301933A1
18767-EP2305672A1
18767-EP2308510A1
18767-EP2308838A1
18767-EP2308877A1
18767-EP2311827A1
18767-EP2314576A1
18767-EP2314587A1
47704-EP2280006A1
47704-EP2311811A1
80926-EP2295426A1
80926-EP2295427A1
80926-EP2305687A1
Dimethyl sulfide, puriss., >=99.0% (GC)
InChI=1/C2H6S/c1-3-2/h1-2H
4-01-00-01275 (Beilstein Handbook Reference)
Microorganism:

Yes

IUPAC namemethylsulfanylmethane
SMILESCSC
InchiInChI=1S/C2H6S/c1-3-2/h1-2H3
FormulaC2H6S
PubChem ID1068
Molweight62.13
LogP1.22
Atoms9
Bonds8
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationSulfides Sulfide thioethers sulfur compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for dimethyl sulfide has been measured as 1.61X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that dimethyl sulfide is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 3 days(SRC). Dimethyl sulfides's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of dimethyl sulfide from dry soil surfaces may exist(SRC) based upon a vapor pressure of 502 mm Hg(3).
Literature: (1) Gaffney, JS et al; Env Sci Tech 21: 519-23 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Vol 4. Design Inst Phys Prop Data, Amer Inst Chem Eng, NY, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of dimethyl sulfide is estimated as 6.3(SRC), using a water solubility of 22,000 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that dimethyl sulfide is expected to have very high mobility in soil.
Literature: (1) Suzuki T; J Comp-Aided Molec Des 5: 149-66 (1991) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm as of Oct 1, 2009. (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #Air-dried, unsterilized moist, and sterilized moist soils exposed to air initially containing 500 ppm dimethyl sulfide adsorbed an avg of 32, 308, and 10 ug dimethyl sulfide/g soil, respectively, in 15 days(1). Time required for complete sorption of dimethyl sulfide by moist soil from air initially containing 100 ppm dimethyl sulfide: soil 1 (Weller) - 1st exposure 150 min, 2nd exposure 100 min, 3rd exposure 95 min; soil 2 (Harps) - 1st exposure 45 min, 2nd exposure 24 min, 3rd exposure 19 min(1). These data suggest that moist soils have a greater tendency to adsorb dimethyl sulfide than dry soils, and that microbial activity in moist soils may be responsible for greater adsorption(1). When natural gas containing 0.5 pounds of dimethyl sulfide per million cubic feet of gas was passed through a bed of pulverized, dry, montmorillonite clay, dimethyl sulfide exhibited a fast breakthrough (2 hours) and a fast build-up rate in effluent gas (85% of influent concn 4 hours after breakthrough), suggesting that dimethyl sulfide does not adsorb to dry soils(2).
Literature: (1) Bremner JM, Banwart WL; Soil Biol Biochem 8: 79-83 (1976) (2) Williams RP; Oper Sect Proc - Am Gas Assoc pp. T29-T37 (1976)
Vapor Pressure
PressureReference
502 mm Hg at 25 deg CDaubert, 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
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaAlcaligenes Faecalisn/aSchulz and Dickschat, 2007
BacteriaAlpha Proteobacteria Groupn/aSchulz and Dickschat, 2007
BacteriaAMI 386nabreathing zone of a waste collection workerWilkins, 1996
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaDesulfovibrio Acrylicusn/aSchulz and Dickschat, 2007
BacteriaGamma Proteobacterian/aSchulz and Dickschat, 2007
BacteriaLactobacillus Sp.n/aSchulz and Dickschat, 2007
BacteriaLactococcus Sp.n/aSchulz and Dickschat, 2007
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaParasporobacterium Paucivoransn/aSchulz and Dickschat, 2007
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPseudomonas Aeruginosa PA01stimulates growth of Aspergillus fumigatusnaBriard et al., 2016
BacteriaPseudomonas Flureorescens SBW25Cheng et al. 2016
BacteriaPseudonocardia Thermophila DSM 43832nasoilWilkins, 1996
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
BacteriaSaccharomonospora Rectivirgula DSM 43113nasoilWilkins, 1996
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaSerratia Sp. DM1the results led us to propose a possible new direct long-distance mechanism of action for WT antagonistic F. oxysporum that is mediated by vocsMinerdi et al., 2009
Fungi Fusarium Sp.Brock et al. 2011
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
Fungi Penicillium Sp.Larsen 1998
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Magnatumn/aItalian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)Gioacchini et al., 2008
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
BacteriaMycobacterium Bovisn/aMCNerney et al., 2012
BacteriaPseudomonas Putida KT 2442nanaSchoeller et al., 1997
FungiTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
FungiTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
BacteriaClostridium Difficile R002nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R013nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R014/R020nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R026nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R027nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R076nanaKuppusami et al., 2015
BacteriaClostridium Difficile R087nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaEnterobacter AgglomeransRobacker and Lauzon 2002
BacteriaPseudomonas AeruginosaclinicPreti., 2009
FungiAspergillus VersicolorSchleibinger et al.,2005
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiTuber Aestivumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Brumalen/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Magnatumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Mesentericumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a
BacteriaAlcaligenes Faecalisn/an/a
BacteriaAlpha Proteobacteria Groupn/an/a
BacteriaAMI 386Nutrient agar CM3 + 50mg/l actidioneGC/MS
BacteriaClostridium Sp.n/an/a
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaDesulfovibrio Acrylicusn/an/a
BacteriaGamma Proteobacterian/an/a
BacteriaLactobacillus Sp.n/an/a
BacteriaLactococcus Sp.n/an/a
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaParasporobacterium Paucivoransn/an/a
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaPseudomonas Aeruginosa PA01minimal medium/ Brian mediumSPME-GC/MSNo
BacteriaPseudomonas Flureorescens SBW25Kings B + rif,+kann; PDA GC-Q-TOF-MSno
BacteriaPseudonocardia Thermophila DSM 43832Nutrient agar CM3GC/MS
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
BacteriaSaccharomonospora Rectivirgula DSM 43113Nutrient agar CM3GC/MS
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaSerratia Sp. DM1LB mediumSPME/GC-MS
Fungi Fusarium Sp.no
FungiPenicillium Commune PittMEAGC/MS
Fungi Penicillium Sp.no
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Uncinatumn/aSPME-GC-MS
BacteriaMycobacterium BovisLoewenstein-Jensen mediaHeadspace analyze / SIFT-MS and TD-GC-MS.
BacteriaPseudomonas Putida KT 2442AB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid GC-FID,GC/MS
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)
BacteriaClostridium Difficile R002brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R013brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R014/R020brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R026brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R027brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R076brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R087brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaEnterobacter Agglomeransno
BacteriaPseudomonas AeruginosaBlood agar/chocolate blood agaHS-SPME/GC-MS no
FungiAspergillus Versicoloringrain wallpaperGC/MS-SIMYes
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


Compound Details

Synonymous names
Propylidyneradical
Dimethylmethane
Propyldihydride
ATUOYWHBWRKTHZ-UHFFFAOYSA-N
Propane liquefied
TRIMETHYLENE GROUP
propan
PROPANE
Splitter butane
Propyl hydride
C3 hydrocarbons
FCC Propane-propylene stream
n-Propane
Propane or propane mixtures
1-methylethyl
AC1L1MAR
AC1O5ENX
Propane, propene fraction
Petroleum gas, liquefied
Propane, propylene mix
AC1Q2RL3
n-Propane-
Propane, propylene after caustic wash
Propane-propylene from catalytic cracking (petroleum)
AC1O5E92
E944
CF0048
Hydrocarbon Propellant A-108
Hydrocarbons, C10-linear
Propane, tank for propane torch
UN1978
CTK2H8154
Freon 290
Propane (NF)
Propane, 98%
QSPL 135
Aliph. hydrocarbons, C3
CHEMBL135416
HC 290
Hydrocarbons, C6-3O
A-108
C18-70 Isoparaffin
C20783
D05625
HSDB 1672
R 290
CH3-CH2-CH3
DTXSID5026386
OR034681
OR079730
OR079759
OR239749
OR260437
OR327493
OR328991
Polymeric sialosie, P0.1
UN 1978
CHEBI:32879
Hydrocarbons, C6-30
T75W9911L6
LS-119616
UNII-T75W9911L6
AKOS009159189
Alkanes, C18-70
I14-5955
I14-9542
Propane, 99.97%
FT-0609754
FT-0618636
FT-0660442
Hydrocarbons, C3 and C3-unsatd.
74-98-6
(C18-C70) Paraffins
Mixed (C1-C3) gases from debutanizer
Hydrocarbons, C2-4, C3-rich
EINECS 200-827-9
EINECS 270-689-2
EINECS 271-259-7
EINECS 271-735-4
EINECS 272-913-4
EINECS 274-000-6
EINECS 275-017-1
68476-49-3
68476-51-7
68920-07-0
69430-33-7
70913-86-9
91052-96-9
427-EP2270895A2
427-EP2275417A2
427-EP2277861A1
427-EP2278637A1
427-EP2281812A1
427-EP2281819A1
427-EP2281821A1
427-EP2284162A2
427-EP2284163A2
427-EP2292630A1
427-EP2295438A1
427-EP2295503A1
427-EP2301918A1
427-EP2305243A1
427-EP2305683A1
427-EP2305687A1
427-EP2311806A2
427-EP2311839A1
427-EP2314589A1
427-EP2316470A2
427-EP2316837A1
427-EP2377845A1
427-EP2380568A1
427-EP2380661A2
28680-EP2279741A2
28680-EP2308843A1
28680-EP2314579A1
29038-EP2305644A1
29038-EP2311842A2
78036-EP2272846A1
78036-EP2277868A1
78036-EP2277869A1
78036-EP2277870A1
78036-EP2292608A1
78036-EP2298076A1
78036-EP2298077A1
78036-EP2301353A1
78036-EP2305031A1
78036-EP2305034A1
78036-EP2305035A1
78036-EP2308866A1
Propane or propane mixtures [UN1978] [Flammable gas]
Propane, 99.95%, Messer(R) CANGas
Propane or propane mixtures [UN1978] [Flammable gas]
InChI=1/C3H8/c1-3-2/h3H2,1-2H
[1 1'-BICYCLOHEXYL]-4-CARBOXALDEHYDE 4'-PROPYL- (TRANS TRANS)-
1DDB43B7-5E0D-48E4-8F15-3D3D5116098A
Microorganism:

Yes

IUPAC namepropane
SMILESCCC
InchiInChI=1S/C3H8/c1-3-2/h3H2,1-2H3
FormulaCH3CH2CH3
PubChem ID6334
Molweight44.097
LogP1.8
Atoms11
Bonds10
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes halogenated compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for propane is estimated as 7.07X10-1 atm-cu m/mole(SRC) derived from its vapor pressure, 7150 mm Hg(1), and water solubility, 62.4 mg/L(2). This Henry's Law constant indicates that propane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 41 minutes(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 2.6 days(SRC). Propane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of propane from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 77 (2003) (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 propane is estimated as 460(SRC), using a log Kow of 2.36(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propane is expected to have moderate 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. nn (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
7150 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
FungiPenicillium Digitatumn/aStotzky and Schenk, 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
FungiPenicillium Digitatumn/an/a


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 namemethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC
InchiInChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
FormulaC6H12O2
PubChem ID11160
Molweight116.16
LogP1.35
Atoms20
Bonds19
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters Ester Ethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
BacteriaActinomycetes Spp.n/aSchulz and Dickschat, 2007
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaStreptomyces Ciscaucasicus W214potentially involved in antifungal activityCordovez et al., 2015
BacteriaStreptomyces Ciscaucasicus W47potentially involved in antifungal activityCordovez et al., 2015
BacteriaAchromobacter Xylosoxidans AF411019inhibition of nematicidal activityCow dungXu et al., 2015
BacteriaAlcaligenes Faecalis YMF3·00172nanaSu et al., 2016
BacteriaArthrobacter Nicotianae JQ071518inhibition of nematicidal activityCow dungXu et al., 2015
BacteriaBacillus Cereus YMF3·00019nanaSu et al., 2016
BacteriaDyella Sp. AD56nanaTyc et al., 2015
BacteriaProteus Penneri YMF3·00016nanaSu et al., 2016
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaProvidencia Rettgeri YMF3·00150nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudochrobactrum Saccharolyticum AM180484inhibition of nematicidal activityCow dungXu et al., 2015
BacteriaWautersiella Falsenii AM238687inhibition of nematicidal activityCow dungXu et al., 2015
Fungi Ceratocystis FagacearumLin and Phelan 1992
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
BacteriaSaccharomonospora Viridis DSM 43017nasoilWilkins, 1996
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaArthrobacter Nicotianae JQ071518Nematicidal activitycow dungXU et al., 2015
BacteriaPseudochrobactrum Saccharolyticum AM180484Nematicidal activitycow dungXU et al., 2015
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomyces Antibioticus ETH 22014n/an/a
BacteriaStreptomyces Aureofaciens ETH 13387n/an/a
BacteriaStreptomyces Aureofaciens ETH 28832n/an/a
BacteriaStreptomyces Hirsutus ATCC 19773n/an/a
BacteriaStreptomyces Hygroscopicus ATCC 27438n/an/a
BacteriaStreptomyces Antibioticus ETH 22014Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Aureofaciens ETH 13387Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Aureofaciens ETH 28832Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hirsutus ATCC 19773Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hygroscopicus ATCC 27438Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
BacteriaActinomycetes Spp.n/an/a
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaStreptomyces Ciscaucasicus W214GA-mediumSPME/GC-MS
BacteriaStreptomyces Ciscaucasicus W47GA-mediumSPME/GC-MS
BacteriaAchromobacter Xylosoxidans AF411019liquid LBSPME/GC-MS Yes
BacteriaAlcaligenes Faecalis YMF3·00172LB mediumSPME-GC/MSNo
BacteriaArthrobacter Nicotianae JQ071518liquid LBSPME/GC-MS Yes
BacteriaBacillus Cereus YMF3·00019LB mediumSPME-GC/MSNo
BacteriaDyella Sp. AD56Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaProteus Penneri YMF3·00016LB mediumSPME-GC/MSNo
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaProvidencia Rettgeri YMF3·00150LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Saccharolyticum AM180484liquid LBSPME/GC-MS Yes
BacteriaWautersiella Falsenii AM238687liquid LBSPME/GC-MS Yes
Fungi Ceratocystis Fagacearumno
FungiPhialophora Fastigiata ConantDG18GC/MS
BacteriaSaccharomonospora Viridis DSM 43017Nutrient agar CM3GC/MS
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaArthrobacter Nicotianae JQ071518LB liquidSPME-GC/MS
BacteriaPseudochrobactrum Saccharolyticum AM180484LB liquidSPME-GC/MS
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS


Methyl Butanoate

Mass-Spectra

Compound Details

Synonymous names
UUIQMZJEGPQKFD-UHFFFAOYSA-N
Methyl butanoate
Methyl butyrate
methyl 3-methylpropionate
Methyl butyrate, analytical standard
Methyl n-butanoate
Butyric acid methyl
Nat.Methyl Butyrate
Butanoicacid, methyl ester
Butanoic acid methyl ester
METHYL N-BUTYRATE
Methyl-n-butyrate
Butyric acid methyl ester
AC1L1Z0X
Methyl ester of butanoic acid
n-Butyric acid methyl ester
Butyric acid, methyl ester
Butanoic acid, methyl ester
Methyl butyrate (natural)
KSC492E1L
n-C3H7COOCH3
NSC9380
CHEMBL15859
SCHEMBL13685
UN1237
B0763
CTK3J2215
S0302
ACMC-209t4w
NE61132
RP18773
Methyl butyrate, 99%
ZINC404765
HSDB 5721
WLN: 3VO1
CGX598508O
DTXSID5047083
Methyl butyrate, certified reference material, TraceCERT(R)
SBB061104
OR010874
LS-2914
NSC 9380
NSC-9380
ZB013579
UN 1237
CHEBI:88806
UNII-CGX598508O
TRA0052853
SC-74735
CJ-04054
ANW-42030
TL8004117
DSSTox_GSID_47083
AN-22009
n-Butyric acid methyl ester [standard material]
KB-54743
MFCD00009391
ZINC00404765
DSSTox_CID_27083
DSSTox_RID_82095
LMFA07010528
Methyl butyrate, >=98%, FG
RTR-021432
ST51047170
TR-021432
AI3-06009
AKOS008907317
J-522595
FT-0628708
FEMA No. 3693
FEMA No. 2693
BRN 1740743
I14-19354
Tox21_301821
Methyl butyrate, natural, >=98%, FG
623-42-7
NCGC00256040-01
MCULE-1092030267
CAS-623-42-7
EINECS 210-792-1
Methyl butyrate [UN1237] [Flammable liquid]
WE(1:0/4:0)
MolPort-003-927-474
36683-EP2311803A1
Methyl butyrate [UN1237] [Flammable liquid]
36683-EP2371814A1
36683-EP2311802A1
36683-EP2311801A1
36683-EP2305825A1
36683-EP2305642A2
4-02-00-00786 (Beilstein Handbook Reference)
5ADC8486-F8C0-4A7A-ACD5-2234D52DE6E0
InChI=1/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H
Microorganism:

Yes

IUPAC namemethyl butanoate
SMILESCCCC(=O)OC
InchiInChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
FormulaC5H10O2
PubChem ID12180
Molweight102.133
LogP1.07
Atoms17
Bonds16
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

mVOC Specific Details

Volatilization
The Henry's Law constant for methyl n-butyrate is 2.05X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that methyl n-butyrate 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 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). Methyl n-butyrate's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of methyl n-butyrate from dry soil surfaces may exist(SRC) based upon a vapor pressure of 32.3 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-89 (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) Yaws CL; Handbook of Vapor Pressure. Vol 2 C5-C7 Compounds. Houston, TX: Gulf Pub Co (1994)
Soil Adsorption
The Koc of methyl n-butyrate is estimated as 120(SRC), using a log Kow of 1.29(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyl n-butyrate 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: 17-28 (1983)
Vapor Pressure
PressureReference
32.3 mm Hg @ 25 deg CYaws CL; Handbook of Vapor Pressure. Vol 2 C5-C7 Compounds. Houston, TX: Gulf Pub Co (1994)
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaPseudomonas Flureorescens SBW25Cheng et al. 2016
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
BacteriaActinomycetes Spp.n/aSchulz and Dickschat, 2007
BacteriaStreptomyces Ciscaucasicus W214potentially involved in antifungal activityCordovez et al., 2015
BacteriaStreptomyces Ciscaucasicus W47potentially involved in antifungal activityCordovez et al., 2015
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor ATCC 21666n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus IFO 13255n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaPseudomonas Flureorescens SBW25Kings B + rif,+kann; PDA GC-Q-TOF-MSno
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS
BacteriaActinomycetes Spp.n/an/a
BacteriaStreptomyces Ciscaucasicus W214GA-mediumSPME/GC-MS
BacteriaStreptomyces Ciscaucasicus W47GA-mediumSPME/GC-MS
BacteriaStreptomyces Antibioticus ETH 22014Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Aureofaciens ETH 13387Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Coelicolor ATCC 21666Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hirsutus ATCC 19773Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hygroscopicus ATCC 27438Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hygroscopicus IFO 13255Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Murinus DSM 40091Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Murinus NRRL 8171Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Thermoviolaceus CBS 111.62Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS


(methyldisulfanyl)methane

Mass-Spectra

Compound Details

Synonymous names
Methyldisulfanylmethane
Methyldithiomethane
dimethyldisulphide
Dimethyldisulfide
methyldisulfanyl methane
Methyldisulfide
Dimethyl disulphide
WQOXQRCZOLPYPM-UHFFFAOYSA-N
Dimethyl disulfide
methyl disulphide
Disulfide dimethyl
METHYL DISULFIDE
(Methyldisulfanyl)methane
DMDS
Sulfa-hitech
Dimethyl disulfide, analytical standard
(Methyldithio)methane
(Methyldisulfanyl)methane #
Disulfide, dimethyl
AC1Q4HER
AC1Q4HEQ
1,2-Dimethyldisulfane
PubChem9665
Dimethyl disulfide, >=99%
AC1L1Z53
2,3-Dithiabutane
Dimethyl disulfide, 99%
NSC9370
UN2381
Dimethyl disulfide, 98%
HMDB05879
D0714
CTK2F3131
RP18575
CHEBI:4608
CCRIS 2939
C08371
BDBM233038
Methyl disulfide (8CI)
WLN: 1SS1
3P8D642K5E
HSDB 6400
LS-1499
DTXSID4025117
NSC 9370
NSC-9370
OR000230
OR291634
CHEMBL1347061
Sulfa-hitech 0382
UN 2381
(1/4)x>>u paragraph signthornAoAN
(CH3S)2
UNII-3P8D642K5E
ZINC8221057
A833808
Dimethyl disulfide, >=99.0%
DSSTox_CID_5117
KB-76616
AN-22028
TL8004165
Dimethyl disulfide, >=98%, FG
DSSTox_GSID_25117
DSSTox_RID_77673
MFCD00008561
AI3-25305
TR-021489
RTR-021489
I09-0129
Q-100719
AKOS009157459
FEMA No. 3536
FT-0625135
METHYL, [(THIOMETHYL)THIO]-
Dimethyl disulfide, natural, >=98%, FG
EN300-36043
Tox21_201525
F0001-1676
624-92-0
NCGC00259075-01
NCGC00091798-02
NCGC00091798-01
MCULE-7451882535
EINECS 272-923-9
CAS-624-92-0
Dimethyl disulfide [UN2381] [Flammable liquid]
EINECS 210-871-0
Dimethyl disulfide [UN2381] [Flammable liquid]
MolPort-003-929-787
Dimethyl disulfide, purum, >=98.0% (GC)
224638-EP2371831A1
InChI=1/C2H6S2/c1-3-4-2/h1-2H
Microorganism:

Yes

IUPAC name(methyldisulfanyl)methane
SMILESCSSC
InchiInChI=1S/C2H6S2/c1-3-4-2/h1-2H3
FormulaC2H6S2
PubChem ID12232
Molweight94.19
LogP1.35
Atoms10
Bonds9
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationSulfides Sulfide thioethers sulfur compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for dimethyl disulfide is reported as 1.21X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that dimethyl disulfide is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.1 days(SRC). Dimethyl disulfide's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). In a laboratory study, the volatilization rate of dimethyl disulfide from a tidal marsh soil (at field capacity or 1.5 field capacity) ranged from 0.1 to 0.4 ng (sulfur basis)/min(3). Dimethyl disulfide is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 28.7 mm Hg(4).
Literature: (1) Vitenberg AG et al; J Chromatography 112: 319-27 (1975) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Farwell SO et al; Soil Biol Biochem 11: 411-5 (1979) (4) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals: Data Compilation. New York, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of dimethyl disulfide can be estimated to be 40(SRC). According to a classification scheme(2), this estimated Koc value suggests that dimethyl disulfide is expected to have very high mobility in soil. Gas chromatographic studies with various air-dry and moist soils have shown that soil can sorb atmospheric, gas phase dimethyl disulfide(3). In one closed-system test, 17-94% of input dimethyl disulfide was sorbed by the soil in 10 min(3); in a 15-day test, dimethyl disulfide sorption was 101-306 ug sorbed/g soil(3). Soil microbes were found to be important for the gas phase sorption of dimethyl disulfide as 15-day sorption in sterilized soil was only 9-98 ug sorbed/g soil(3).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Nov 7, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Bremner JM, Banwart WL; Soil Biol Biochem 8: 79-83 (1976)
Vapor Pressure
PressureReference
28.7 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomyces Alboflavus TD-1n/aWang et al., 2013
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaActinomycetes Spp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaAeromonas VeroniiThis compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaAlcaligenes Faecalisn/aZou et al., 2007
BacteriaAlcaligenes Spp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaAMI 386nabreathing zone of a waste collection workerWilkins, 1996
BacteriaArthrobacter Nicotianae JQ071518Nematicidal activitycow dungXU et al., 2015
BacteriaArthrobacter Nitroguajacoliusn/aZou et al., 2007
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Cereus ATCC 14570American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaBacillus Polymyxa ATCC 842American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus Spp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Phenazinium LMG 2247n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Sacchari LMG 19450n/aBlom et al., 2011
BacteriaBurkholderia Sp. AD24bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaBurkholderia Terricola LMG 20594n/aBlom et al., 2011
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
BacteriaBurkholderia Xenovorans LMG 21463n/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaCitrobacter Sp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaCupriavidus Necator LMG 1199n/aBlom et al., 2011
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10141n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146n/aDickschat et al., 2005_3
BacteriaDyella Sp. AD56nanaTyc et al., 2015
BacteriaEnterobacter Spp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaEnterococcus Durans ATCC 19432American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEnterococcus Faecium ATCC 19434American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Colin/aSiripatrawan et al., 2008
BacteriaEscherichia Coli ATCC15547American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaJanthinobacterium Sp. AD80nanaTyc et al., 2015
BacteriaKlebsiella OxytocaThis compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaKlebsiella Sp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaLactobacillus BrevisThis compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaLactobacillus HilgardiiThis compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaLactobacillus Lactis ATCC 11955American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaLactobacillus PlantarumThis compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaLactobacillus Sp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaLactococcus Sp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaLeuconostoc Mesenteroides ATCC 8086American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaLeuconostoc Mesenteroides Subsp. Mesenteroides CIRM1250can be used to modify or intensify the flavour of industrial cheeses or fermented milks or to preserve the peculiar flavour of traditional dairy productsPogačić et al., 2015
BacteriaLimnobacter Thiooxidans LMG 19593n/aBlom et al., 2011
BacteriaLysobacter Gummosusn/aZou et al., 2007
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaOenococcus OeniThis compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaPaenibacillus Sp. AD87bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaPandoraea Norimbergensis LMG 18379n/aBlom et al., 2011
BacteriaProteus Hauseri JN092591Nematicidal activitycow dungXU et al., 2015
BacteriaPseudochrobactrum Saccharolyticum AM180484Nematicidal activitycow dungXU et al., 2015
BacteriaPseudomonas Aeruginosa PA01nanaBriard et al., 2016
BacteriaPseudomonas Aeruginosa PUPa3n/aBlom et al., 2011
BacteriaPseudomonas Chlororaphis 450bacteriostatic on Agrobacterium tumefaciens C58, suppresses growth of cyanobacterium strain Synechococcus sp. PCC 7942, kills Caenorhabditis elegansRhizosphere of maize, Kiev region, UkrainePopova et al., 2014
BacteriaPseudomonas Chlororaphis R47narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Fluorescens R76narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaPseudomonas Frederiksbergensis S04naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S24naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Perolens ATCC 10757nasterile fish muscle (Sebastes melanops)Miller et al., 1973
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaPseudomonas Putida USB2105reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Putida USB2106reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Tolaasii NCPPB 2192nanaCantore et al., 2015
BacteriaPseudomonas Tolaasii USB1nanaCantore et al., 2015
BacteriaPseudomonas Tolaasii USB66nanaCantore et al., 2015
BacteriaPseudomonas Veronii R02narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Vranovensis R01narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudonocardia Thermophila DSM 43832nasoilWilkins, 1996
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
BacteriaSaccharomonospora Rectivirgula DSM 43113nasoilWilkins, 1996
BacteriaSaccharomonospora Viridis DSM 43017nasoilWilkins, 1996
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica 4Rx13n/aWeise et al., 2014
BacteriaSerratia Plymuthica AS9n/aWeise et al., 2014
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Plymuthica PRI-2Cstimulates growth of Pseudomonas fluorescens Pf0-1maize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaSerratia Proteamaculans 568n/aWeise et al., 2014
BacteriaSerratia Proteamaculans 94bacteriostatic on Agrobacterium tumefaciens C58, suppresses growth of cyanobacterium strain Synechococcus sp. PCC 7942, kills Caenorhabditis elegansspoiled meatPopova et al., 2014
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaSerratia Sp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaSporosarcina Ginsengisolin/aZou et al., 2007
BacteriaStaphylococcus Aureusn/aElgaali et al., 2002
BacteriaStenotrophomonas Maltophilian/aZou et al., 2007
BacteriaStreptococcus Agalactiae ATCC 27541American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaStreptococcus Thermophilus ATCC 14485American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus IFO 13014n/aSchoeller et al., 2002
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus CBS 659.68n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor ATCC 21666n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes IFO 13814n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236nasoilWilkins, 1996
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus IFO 13255n/aSchoeller et al., 2002
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 6445n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.This compound is assumed to have an antagonistic effect against sapstain fungi.Schulz and Dickschat, 2007
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 243n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus IFO 12382n/aSchoeller et al., 2002
BacteriaThermoactinomyces Vulgaris DSM 43016nasoilWilkins, 1996
BacteriaThermomonospora Fusca DSM 43792nasoilWilkins, 1996
BacteriaTsukamurella Sp. AD106nanaTyc et al., 2015
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
Fungi Fusarium Sp.Brock et al. 2012
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
Fungi Penicillium Sp.Larsen 1999
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
FungiTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
FungiTuber Magnatumn/aItalian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)Gioacchini et al., 2008
FungiTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
BacteriaAlcaligenes Faecalis YMF3·00172nanaSu et al., 2016
BacteriaBacillus Cereus YMF3·00019nanaSu et al., 2016
BacteriaBrevibacterium Epidermidis YMF3·00155nanaSu et al., 2016
BacteriaEnterobacter Cloacae SM 639naubiquitary,intestinalSchoeller et al., 1997
BacteriaEscherichia ColiNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaLeuconostoc Mesenteroides Subsp. Mesenteroides CIRM1250naCantal cheesePogačić et al., 2016
BacteriaProteus Penneri YMF3·00016nanaSu et al., 2016
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaProvidencia Rettgeri YMF3·00150nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudomonas Aeruginosa ATCC 10145nasoil, water, skin floraSchoeller et al., 1997
BacteriaPseudomonas Fluorescens R2Fnasoil, water, plantsSchoeller et al., 1997
BacteriaPseudomonas Putida KT 2442nanaSchoeller et al., 1997
BacteriaSerratia Liquefaciens SM 1302nasoil, water, plants; digestive tracts of rodents, insects, fish, humansSchoeller et al., 1997
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaStaphylococcus AureusNational collection of type cultures (NCTC) UKTait et al., 2014
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaPseudomonas AeruginosaclinicPreti., 2009
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPenicillium Clavigerumcompost Fischer et al. 2067
FungiTuber Magnatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Panniferumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
BacteriaStreptomycesJones et al. eLife 2017;6:e21738.
BacteriaPseudomonas Putida BP25Rpositive influence of the plant root growth and protection against soil-borne pathogensSheoran et al., 2015
BacteriaPseudomonas Putida BP25nablack pepper rootSheoran et al., 2015
FungiTuber BorchiiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomyces Alboflavus TD-1Gause's synthetic mediumHeadspace, solid-phase microextraction
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaActinomycetes Spp.n/an/a
BacteriaAeromonas Veroniin/an/a
BacteriaAlcaligenes Faecalisn/an/a
BacteriaAlcaligenes Spp.n/an/a
BacteriaAMI 386Nutrient agar CM3 + 50mg/l actidioneGC/MS
BacteriaArthrobacter Nicotianae JQ071518LB liquidSPME-GC/MS
BacteriaArthrobacter Nitroguajacoliusn/an/a
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Cereus ATCC 14570TS brothGC-MS SPMEyes
BacteriaBacillus Polymyxa ATCC 842TS brothGC-MS SPMEyes
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Spp.n/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaBurkholderia Caribensis LMG 18531LB and MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenazinium LMG 2247MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sacchari LMG 19450LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sp. AD24TSBAGC-Q-TOFno
BacteriaBurkholderia Terricola LMG 20594LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS
BacteriaBurkholderia Xenovorans LMG 21463LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaCitrobacter Sp.n/an/a
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCupriavidus Necator LMG 1199MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10141n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146n/an/a
BacteriaDyella Sp. AD56Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaEnterobacter Spp.n/an/a
BacteriaEnterococcus Durans ATCC 19432TS brothGC-MS SPMEyes
BacteriaEnterococcus Faecium ATCC 19434TS brothGC-MS SPMEyes
BacteriaEscherichia ColiSuper broth made up of tryptone, yeast, NaClHS-SPME/GC-MS
BacteriaEscherichia Coli ATCC15547TS brothGC-MS Super Qno
BacteriaJanthinobacterium Sp. AD80Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaKlebsiella Oxytocan/an/a
BacteriaKlebsiella Sp.n/an/a
BacteriaLactobacillus Brevisn/an/a
BacteriaLactobacillus Hilgardiin/an/a
BacteriaLactobacillus Lactis ATCC 11955TS brothGC-MS SPMEyes
BacteriaLactobacillus Plantarumn/an/a
BacteriaLactobacillus Sp.n/an/a
BacteriaLactococcus Sp.n/an/a
BacteriaLeuconostoc Mesenteroides ATCC 8086TS brothGC-MS SPMEyes
BacteriaLeuconostoc Mesenteroides Subsp. Mesenteroides CIRM1250Man Rogosa Sharpe broth (MRS)Tenaxâ„¢-trap/GC-MS
BacteriaLimnobacter Thiooxidans LMG 19593AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaLysobacter Gummosusn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaOenococcus Oenin/an/a
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaPaenibacillus Sp. AD87TSBAGC-Q-TOFno
BacteriaPandoraea Norimbergensis LMG 18379LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaProteus Hauseri JN092591LB liquidSPME-GC/MS
BacteriaPseudochrobactrum Saccharolyticum AM180484LB liquidSPME-GC/MS
BacteriaPseudomonas Aeruginosa PA01minimal medium/ Brian mediumSPME-GC/MSNo
BacteriaPseudomonas Aeruginosa PUPa3LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Chlororaphis 450LB mediumSPME-GC/MSNo
BacteriaPseudomonas Chlororaphis R47LB mediumGC/MSYes
BacteriaPseudomonas Fluorescens R76LB mediumGC/MSYes
BacteriaPseudomonas Fluorescens WCS 417rLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Frederiksbergensis S04LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S24LB mediumGC/MSYes
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Perolens ATCC 10757Trypticase soil agar (BBL)GC/MS
BacteriaPseudomonas Putida ISOfLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida USB2105King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Putida USB2106King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaPseudomonas Tolaasii NCPPB 2192KBSPME-GC
BacteriaPseudomonas Tolaasii USB1KBSPME-GC
BacteriaPseudomonas Tolaasii USB66KBSPME-GC
BacteriaPseudomonas Veronii R02LB mediumGC/MSYes
BacteriaPseudomonas Vranovensis R01LB mediumGC/MSYes
BacteriaPseudonocardia Thermophila DSM 43832Nutrient agar CM3GC/MS
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
BacteriaSaccharomonospora Rectivirgula DSM 43113Nutrient agar CM3GC/MS
BacteriaSaccharomonospora Viridis DSM 43017Nutrient agar CM3GC/MS
BacteriaSerratia Entomophilia A1MO2LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescensn/an/a
BacteriaSerratia Marcescens MG1LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica 4Rx13NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Plymuthica AS9NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Plymuthica HRO-C48LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaSerratia Proteamaculans 568NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans 94LB mediumSPME-GC/MSNo
BacteriaSerratia Proteamaculans B5aLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Sp.n/an/a
BacteriaSporosarcina Ginsengisolin/an/a
BacteriaStaphylococcus AureusTS brothHS-SPME/GC-MS
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptococcus Agalactiae ATCC 27541TS brothGC-MS SPMEyes
BacteriaStreptococcus Thermophilus ATCC 14485TS brothGC-MS SPMEyes
BacteriaStreptomyces Albidoflavus AMI 246Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Albus IFO 13014Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Antibioticus CBS 659.68Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Antibioticus ETH 22014Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Aureofaciens ETH 13387Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Aureofaciens ETH 28832Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Coelicolor ATCC 21666Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Coelicolor DSM 40233Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Diastatochromogenes ETH 18822Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Diastatochromogenes IFO 13814Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus ATCC 23345Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus IFO 13849Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236Nutrient agar CM3GC/MS
BacteriaStreptomyces Hirsutus ATCC 19773Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hirsutus ETH 1666Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hygroscopicus ATCC 27438Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hygroscopicus IFO 13255Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Lateritiusn/an/a
BacteriaStreptomyces Murinus DSM 40091Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Murinus NRRL 8171Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Olivaceus ETH 6445Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Olivaceus ETH 7437Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Rishiriensis AMI 224Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a
BacteriaStreptomyces Spp. AMI 240Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Spp. AMI 243Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Thermoviolaceus CBS 111.62Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Thermoviolaceus IFO 12382Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaThermoactinomyces Vulgaris DSM 43016Nutrient agar CM3GC/MS
BacteriaThermomonospora Fusca DSM 43792Nutrient agar CM3GC/MS
BacteriaTsukamurella Sp. AD106Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
FungiAspergillus Versicolor TiraboschiDG18GC/MS
Fungi Fusarium Sp.no
FungiPenicillium Commune PittMEAGC/MS
Fungi Penicillium Sp.no
FungiPhialophora Fastigiata ConantDG18GC/MS
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)
BacteriaAlcaligenes Faecalis YMF3·00172LB mediumSPME-GC/MSNo
BacteriaBacillus Cereus YMF3·00019LB mediumSPME-GC/MSNo
BacteriaBrevibacterium Epidermidis YMF3·00155LB mediumSPME-GC/MSNo
BacteriaEnterobacter Cloacae SM 639AB medium + 1% citrateGC-FID,GC/MS
BacteriaEscherichia Colitryptone, yeast extractGC-MS (SPB-5)no
BacteriaLeuconostoc Mesenteroides Subsp. Mesenteroides CIRM1250curd-based broth mediumGC/MSYes
BacteriaProteus Penneri YMF3·00016LB mediumSPME-GC/MSNo
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaProvidencia Rettgeri YMF3·00150LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudomonas Aeruginosa ATCC 10145AB medium + 1% citrateGC-FID,GC/MS
BacteriaPseudomonas Fluorescens R2FAB medium + 1% citrateGC-FID,GC/MS
BacteriaPseudomonas Putida KT 2442AB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid GC-FID,GC/MS
BacteriaSerratia Liquefaciens SM 1302AB medium + 1% citrateGC-FID,GC/MS
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaStaphylococcus AureusTS brothGC-FIDno
FungiSaccharomyces Cerevisiae Y1001n/an/a
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
BacteriaPseudomonas AeruginosaBlood agar/chocolate blood agaHS-SPME/GC-MS no
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPenicillium Clavigerumyest extract sucroseTenax/GC-MSno
FungiTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
BacteriaStreptomycesYPD agarGCxGC-TOFMSno
BacteriaPseudomonas Putida BP25RTSBPropak Q adsorbent trap/GC-MS
BacteriaPseudomonas Putida BP25Luria Bertani AgarHeadspace GC/MSNo
FungiTuber BorchiiNoneNoneYes
FungiTuber MelanosporumNoneNoneYes


S-methyl Ethanethioate

Compound Details

Synonymous names
Methylthioacetate
Methyl thiolacetate
Methanethiol acetate
methyl ethanethioate
S-METHYLTHIOACETATE
OATSQCXMYKYFQO-UHFFFAOYSA-N
S-Methyl ethanethioate
S-Methyl thioacetate
AC1L2KFM
S-Methyl thioacetate, AldrichCPR
S-Methyl ethanethioate #
Thioacetic acid S-methyl ester
Ethanethioic acid, methyl ester
AC1Q68RR
ACMC-1BTZ5
PF2D4MWX79
KSC493A2H
Ethanethioic acid, S-methyl ester
UNII-PF2D4MWX79
M2286
CTK3J3023
CH3C(O)SCH3
FCH918358
OR031401
OR224946
OR224947
DTXSID3073264
ZINC2004049
CHEBI:51280
CJ-07327
1-(methylsulfanyl)ethan-1-one
AB1006061
AN-49402
CJ-30959
ZINC02004049
MFCD00014989
Ethanethioic acid,S-methyl ester (9CI)
RT-001199
Q-100182
I09-0174
AKOS006229807
FT-0659567
Acetic acid, thio-, S-methyl ester
S-Methyl thioacetate, natural, >=96%, FG
1534-08-3
EINECS 216-252-1
MolPort-006-113-372
InChI=1/C3H6OS/c1-3(4)5-2/h1-2H
Microorganism:

Yes

IUPAC nameS-methyl ethanethioate
SMILESCC(=O)SC
InchiInChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
FormulaC3H6OS
PubChem ID73750
Molweight90.14
LogP0.68
Atoms11
Bonds10
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationThioesters Ester sulfur compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus IFO 13014n/aSchoeller et al., 2002
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus IFO 12382n/aSchoeller et al., 2002
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaJanthinobacterium Sp. AD80nanaTyc et al., 2015
BacteriaPseudomonas Chlororaphis 450naRhizosphere of maize, Kiev region, UkrainePopova et al., 2014
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaAMI 386nabreathing zone of a waste collection workerWilkins, 1996
BacteriaBrevibacterium Linensn/aSchulz and Dickschat, 2007
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis TER91narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaLactococcus Lactisn/aSchulz and Dickschat, 2007
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaStreptomyces Albidoflavusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236nasoilWilkins, 1996
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
BacteriaThermoactinomyces Vulgaris DSM 43016nasoilWilkins, 1996
BacteriaClostridium Difficile R002nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R005nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R013nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R014/R020nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R026nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R027nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R078nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R087nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R107nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
BacteriaStreptomyces Albidoflavus AMI 246Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Albus IFO 13014Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Coelicolor DSM 40233Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Diastatochromogenes ETH 18822Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus ATCC 23345Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hirsutus ETH 1666Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Rishiriensis AMI 224Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Thermoviolaceus IFO 12382Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaJanthinobacterium Sp. AD80Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaPseudomonas Chlororaphis 450LB mediumSPME-GC/MSNo
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaAMI 386Nutrient agar CM3 + 50mg/l actidioneGC/MS
BacteriaBrevibacterium Linensn/an/a
BacteriaCollimonas Fungivorans Ter331Headspace trapping/GC-MS
BacteriaCollimonas Pratensis TER91sand containing artificial root exudatesGC/MSNo
BacteriaLactococcus Lactisn/an/a
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaStreptomyces Albidoflavusn/an/a
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236Nutrient agar CM3GC/MS
BacteriaStreptomyces Spp.n/an/a
BacteriaThermoactinomyces Vulgaris DSM 43016Nutrient agar CM3GC/MS
BacteriaClostridium Difficile R002brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R005brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R013brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R014/R020brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R026brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R027brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R078brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R087brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R107brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo


5-methylheptan-3-one

Mass-Spectra

Compound Details

Synonymous names
PSBKJPTZCVYXSD-UHFFFAOYSA-N
ethyl amylketone
ethyl amyl cetone
AC1Q5GYJ
AC1L1PMO
2-Methylbutyl ethyl ketone
Ethyl 2-methylbutyl ketone
Ethyl sec-amyl ketone
AC1Q2S8G
7787AB
CTK1H0256
M0335
5-Methylheptan-3-one
SCHEMBL104058
5-METHYL-3-HEPTANONE
ACMC-209le0
3-Methyl-5-heptanone
5-methyl-3-heptanon
5-methyl 3-heptanone
OR012085
DTXSID9047047
BBL011426
STL146533
AK113864
NSC100734
LS-74512
DSSTox_GSID_47047
WLN: 2Y1&1V2
5-Methylheptanone-(3)
ANW-31990
AN-21340
BB_SC-6894
MFCD00009340
DSSTox_CID_27047
LMFA12000112
DB-052510
TC-120735
ST24033056
NSC-100734
NSC 100734
KB-198031
AKOS000121337
AKOS016843699
3-Heptanone, 5-methyl-
FT-0620622
BRN 0506345
Tox21_303912
I14-100699
541-85-5
Ethyl amyl ketone (5-Methyl-3-heptanone)
MCULE-8568086135
NCGC00357162-01
CAS-541-85-5
EINECS 208-793-7
57968-70-4
MolPort-003-938-553
5-Methyl-3-heptanone, >=94% (GC)
4-01-00-03344 (Beilstein Handbook Reference)
InChI=1/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H
Microorganism:

Yes

IUPAC name5-methylheptan-3-one
SMILESCCC(C)CC(=O)CC
InchiInChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
FormulaC8H16O
PubChem ID7822
Molweight128.215
LogP2.68
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones alkenes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
BacteriaBacillus Amyloliquefaciens UCMB5113nanaAsari et al., 2016
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
BacteriaBacillus Amyloliquefaciens UCMB5113TSA/LBAGC/MSNo
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo


O-(2-methylpropyl)hydroxylamine

Compound Details

Synonymous names
O-Isobutylhydroxylamine
RUMFZCKCISCDMG-UHFFFAOYSA-N
O-Isobutyl-Hydroxylamine
iso-Butoxyamine
AC1LBIM0
O-(Isobutyl)hydroxylamine
Hydroxylamine, O-isobutyl-
O-(2-methylpropyl)hydroxylamine
AC1Q593O
CTK1F5116
TPC-A019
OR035288
OR285350
ZINC2528043
DTXSID40336799
AJ-38212
DB-072110
AKOS002684953
Hydroxylamine, O-(2-methylpropyl)-
5618-62-2
Microorganism:

Yes

IUPAC nameO-(2-methylpropyl)hydroxylamine
SMILESCC(C)CON
InchiInChI=1S/C4H11NO/c1-4(2)3-6-5/h4H,3,5H2,1-2H3
FormulaC4H11NO
PubChem ID536422
Molweight89.138
LogP0.88
Atoms17
Bonds16
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAmines nitrogen containing compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
FungiAspergillus FlavusnanaSpraker et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
FungiAspergillus Flavusglucose minimal mediumSPME-GC/MSNo


5-chloropyridin-2-amine

Mass-Spectra

Compound Details

Synonymous names
MAXBVGJEFDMHNV-UHFFFAOYSA-N
5-chloropyridylamine
ACMC-1AKLU
2-amino5-chloropyridine
2-amino-5chloropyridine
AC1Q52VF
AC1L24SH
PubChem1153
5-chloro-a-pyridylamine
5-chloropyridin-2-ylamine
KSC174M0F
RW2024
5-chloropyridin-2-amine
AB2782
5-Chloro-2-pyridylamine
5-Chloro-2-pyridinamine
5-Chloro-2-aminopyridine
2-amino5-chloro pyridine
SCHEMBL77304
2-Amino-5-chloropyridine
2-amino-5-chloropyridin
CTK0H4602
A0837
LF10321
ACT01437
STR00702
NSC26283
RP17896
AB00712
AN-373
AS04770
5-chloro-pyridin-2-ylamine
5-chloro pyridin-2-ylamine
DTXSID0073247
BBL004555
EBD541036
Jsp000653
HE000505
HE250369
PS-3640
AC-2429
STL453491
STK398098
2-amino-5-chloro pyridine
2-Amino-5-Chloro-pyridine
SBB000059
A-4790
AJ-72465
TRA0043200
KB-20065
ST2409541
CJ-15981
BR-32799
BP-12769
SC-00268
ANW-15754
AB0004651
AB1001149
NSC-26283
AK-32799
MFCD00006324
ZINC19143849
BB_SC-3655
RTC-040248
TC-040248
ST45255332
KB-227902
DB-014014
amino(2-)-5-chloropyridine
AI3-52448
AM20050652
2-Pyridinamine, 5-chloro-
I02-0457
Q-103358
AKOS000119653
AKOS025397221
5-chloropyridin-2(1H)-imine
TL800742115
FT-0611162
2-Amino-5-chloropyridine, 98%
ABBYPHARMA AP-10-5006
Pyridine, 2-amino-5-chloro-
F0001-0149
Z1245635869
MCULE-5668339861
1072-98-6
(5-chloro-pyridin-2-yl)-amine
EINECS 214-020-4
MolPort-039-344-387
MolPort-000-150-993
AG-617/02036012
11643-EP2316827A1
11643-EP2308876A1
11643-EP2272509A1
2-Amino-5-chloropyridine, 97% 25g
2-Amino-5-chloropyridine, purum, >=98.0% (NT)
InChI=1/C5H5ClN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8
Microorganism:

Yes

IUPAC name5-chloropyridin-2-amine
SMILESC1=CC(=NC=C1Cl)N
InchiInChI=1S/C5H5ClN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)
FormulaC5H5ClN2
PubChem ID66174
Molweight128.56
LogP1.13
Atoms13
Bonds13
H-bond Acceptor2
H-bond Donor1
Chemical Classification

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo


2-chloro-2-nitropropane

Compound Details

Synonymous names
JQYFSFNSNVRUPY-UHFFFAOYSA-N
AC1L1XVF
2-CHLORO-2-NITROPROPANE
7043AF
NSC3642
47BO4I4HL2
WLN: WNXG1&1
CTK5B0008
CHEMBL442666
HSDB 1407
UNII-47BO4I4HL2
HMS3039H15
CCRIS 5998
SCHEMBL6703204
OR032132
DTXSID7024798
NSC-3642
NSC 3642
2-chloro-2-nitro-propane
LS-1421
DSSTox_CID_4798
ZINC1666915
CJ-27008
DSSTox_GSID_24798
KB-22058
DSSTox_RID_77536
AI3-15635
Propane,2-chloro-2-nitro-
AKOS006272595
FT-0691607
MLS002454363
SMR001371987
Propane, 2-chloro-2-nitro-
Tox21_200336
594-71-8
NCGC00257890-01
NCGC00090815-02
NCGC00090815-01
MCULE-9123451241
EINECS 209-853-5
CAS-594-71-8
Microorganism:

Yes

IUPAC name2-chloro-2-nitropropane
SMILESCC(C)([N+](=O)[O-])Cl
InchiInChI=1S/C3H6ClNO2/c1-3(2,4)5(6)7/h1-2H3
FormulaC3H6ClNO2
PubChem ID11673
Molweight123.54
LogP1.12
Atoms13
Bonds12
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnitro compounds nitrogen containing compounds halogenated compounds

mVOC Specific Details

Vapor Pressure
PressureReference
8.5 MM HG @ 25 DEG CPatty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 2080

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo


2-methyl-1-nitropropane

Compound Details

Synonymous names
XFXRMDNWSGXSNJ-UHFFFAOYSA-N
1-Nitroisobutane
AC1L2BPK
AC1Q21SH
1-Nitro-2-methylpropane
2-Methyl-1-nitropropane
2-Methyl-3-nitropropane
NSC3660
CTK5B5326
2-methyl-1-nitro-propane
SCHEMBL1170344
OR281693
OR111228
NSC-3660
ZINC1666939
(CH3)2CHCH2NO2
DTXSID90211547
KB-173588
TX-012982
AKOS006238345
I14-14887
Propane, 2-methyl-1-nitro-
625-74-1
InChI=1/C4H9NO2/c1-4(2)3-5(6)7/h4H,3H2,1-2H
Microorganism:

Yes

IUPAC name2-methyl-1-nitropropane
SMILESCC(C)C[N+](=O)[O-]
InchiInChI=1S/C4H9NO2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
FormulaC4H9NO2
PubChem ID69367
Molweight103.121
LogP1.27
Atoms16
Bonds15
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnitro compounds nitrogen containing compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
FungiAspergillus FlavusnanaSpraker et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
FungiAspergillus Flavusglucose minimal mediumSPME-GC/MSNo


2,2,4-trimethylpent-3-en-1-ol

Compound Details

Synonymous names
BIIWBYUXAOCDCC-UHFFFAOYSA-N
AC1L2YFL
AC1Q7BH0
CTK5A8287
SCHEMBL737161
DTXSID50207128
AI3-28503
5842-53-5
EINECS 227-432-4
2,2,4-Trimethyl-3-penten-1-ol
2,2,4-Trimethylpent-3-en-1-ol
2,2,4-Trimethyl-3-penten-1-ol #
3-Penten-1-ol,2,2,4-trimethyl-
3-Penten-1-ol, 2,2,4-trimethyl-
Microorganism:

Yes

IUPAC name2,2,4-trimethylpent-3-en-1-ol
SMILESCC(=CC(C)(C)CO)C
InchiInChI=1S/C8H16O/c1-7(2)5-8(3,4)6-9/h5,9H,6H2,1-4H3
FormulaC8H16O
PubChem ID79926
Molweight128.215
LogP1.87
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols alkenes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo


1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine

Compound Details

Synonymous names
YDLBFQHWQNHGES-UHFFFAOYSA-N
AC1LBTQO
2,5-Dimethoxy-4-(methylsulfonyl)amphetamine
2,5-Dimethoxy-4-(methylsulfone)amphetamine
1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine
1-[2,5-Dimethoxy-4-(methylsulfonyl)phenyl]-2-propanamine #
Microorganism:

Yes

IUPAC name1-(2,5-dimethoxy-4-methylsulfonylphenyl)propan-2-amine
SMILESCC(CC1=CC(=C(C=C1OC)S(=O)(=O)C)OC)N
InchiInChI=1S/C12H19NO4S/c1-8(13)5-9-6-11(17-3)12(18(4,14)15)7-10(9)16-2/h6-8H,5,13H2,1-4H3
FormulaC12H19NO4S
PubChem ID542054
Molweight273.35
LogP0.33
Atoms37
Bonds37
H-bond Acceptor5
H-bond Donor1
Chemical Classificationsulfur compounds sulfones ethers amines

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
FungiAspergillus FlavusnanaSpraker et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
FungiAspergillus Flavusglucose minimal mediumSPME-GC/MSNo


(E)-5-methylhept-5-en-3-one

Compound Details

Synonymous names
WCGMLWCUUJVXJQ-QPJJXVBHSA-N
AC1NSKKW
SCHEMBL6750262
5-methyl-5-hepten-3-one
1190-34-7
5-Hepten-3-one, 5-methyl-
(E)-5-Methyl-5-heptene-3-one
(E)-5-methylhept-5-en-3-one
(5E)-5-Methyl-5-hepten-3-one #
Microorganism:

Yes

IUPAC name(E)-5-methylhept-5-en-3-one
SMILESCCC(=O)CC(=CC)C
InchiInChI=1S/C8H14O/c1-4-7(3)6-8(9)5-2/h4H,5-6H2,1-3H3/b7-4+
FormulaC8H14O
PubChem ID5364924
Molweight126.199
LogP2.28
Atoms23
Bonds22
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo


Compound Details

Synonymous names
Methylethylmethane
IJDNQMDRQITEOD-UHFFFAOYSA-N
BUTANE
Butanen
Butani
Diethyl
butan
Butane-propane mixture
Butyl hydride
Butyl Group
NBU
SBU
AC1L1POF
Butane or butane mixtures
n-Butan
n-Butane
Sec-Butyl Group
Butane, pure
1,2-dimethylethane
6LV4FOR43R
E943a
Butanen [Dutch]
Butani [Italian]
Butane [USAN]
n-Butane(Fine)
OR8385
UN1011
UNII-6LV4FOR43R
A 21
B0677
Butane (NF)
CTK0H5387
Freon 600
HSDB 944
1,2-dimethyl-ethane
Butane, 99%
CHEMBL134702
E 943a
E-943a
HC 600
LS-416
n-C4H10
C21390
CCRIS 2279
D03186
Hydrocarbons, C1-4
Hydrocarbons, C4-5
R 600
R-600
DTXSID7024665
Jsp000618
LP066567
OR079714
OR079734
OR199087
OR245572
UN 1011
CHEBI:37808
ZINC8214510
FCH1115645
MFCD00009424
ZX-AT020149
AKOS015917446
HC 600 (hydrocarbon)
I14-9541
Mixed (C1-C4) hydrocarbons from crude distillation
ZINC256080833
ZINC306122401
FT-0643028
Mixed (C1-C4) hydrocarbons from absorber
Mixed (C1-C4) hydrocarbons from thermal cracking
A 21 (lowing agent)
Mixed (C1-C4) gases from polymerization process
R 600 (alkane)
106-97-8
Butane, fuel for Micro Torch, contains no CFC gases
EINECS 203-448-7
EINECS 270-653-6
EINECS 270-682-4
EINECS 271-032-2
68476-42-6
68514-31-8
68527-17-3
68551-21-3
PROPYL, 1-METHYL- (9CI)
3991-EP2272935A1
3991-EP2274983A1
3991-EP2275404A1
3991-EP2275417A2
3991-EP2277861A1
3991-EP2277878A1
3991-EP2281812A1
3991-EP2281821A1
3991-EP2284162A2
3991-EP2284163A2
3991-EP2287141A1
3991-EP2289509A2
3991-EP2295438A1
3991-EP2301918A1
3991-EP2305243A1
3991-EP2305254A1
3991-EP2305687A1
3991-EP2308858A1
3991-EP2311816A1
3991-EP2311817A1
3991-EP2316470A2
3991-EP2371803A1
3991-EP2377843A1
3991-EP2377845A1
3991-EP2380568A1
MolPort-039-193-746
13067-EP2269990A1
13067-EP2270004A1
13067-EP2270006A1
13067-EP2272827A1
13067-EP2272972A1
13067-EP2272973A1
13067-EP2274983A1
13067-EP2275404A1
13067-EP2275412A1
13067-EP2275414A1
13067-EP2277867A2
13067-EP2277872A1
13067-EP2280003A2
13067-EP2281821A1
13067-EP2283898A1
13067-EP2284157A1
13067-EP2284174A1
13067-EP2286812A1
13067-EP2292228A1
13067-EP2292590A2
13067-EP2295402A2
13067-EP2295426A1
13067-EP2295427A1
13067-EP2295429A1
13067-EP2295437A1
13067-EP2298731A1
13067-EP2298734A2
13067-EP2298763A1
13067-EP2298766A1
13067-EP2298775A1
13067-EP2298776A1
13067-EP2305655A2
13067-EP2305671A1
13067-EP2305808A1
13067-EP2308833A2
13067-EP2308844A2
13067-EP2308845A2
13067-EP2308846A2
13067-EP2308873A1
13067-EP2308875A1
13067-EP2311808A1
13067-EP2311814A1
13067-EP2311815A1
13067-EP2311823A1
13067-EP2311829A1
13067-EP2311831A1
13067-EP2311842A2
13067-EP2314584A1
13067-EP2316831A1
13067-EP2316836A1
13067-EP2371811A2
13067-EP2371823A1
15412-EP2305683A1
15412-EP2311839A1
15412-EP2314589A1
15412-EP2316837A1
78035-EP2272846A1
78035-EP2277868A1
78035-EP2277869A1
78035-EP2277870A1
78035-EP2292608A1
78035-EP2298076A1
78035-EP2298077A1
78035-EP2301353A1
78035-EP2305031A1
78035-EP2305034A1
78035-EP2305035A1
78035-EP2308866A1
Butane or butane mixtures [UN1011] [Flammable gas]
Butane or butane mixtures [UN1011] [Flammable gas]
InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H
06005800-A997-4214-BF1C-5063E9E46167
Microorganism:

Yes

IUPAC namebutane
SMILESCCCC
InchiInChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
FormulaC4H10
PubChem ID7843
Molweight58.124
LogP2.24
Atoms14
Bonds13
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for n-butane is estimated as 0.95 atm-cu m/mole(SRC) based upon its vapor pressure, 1820 mm Hg(1), and water solubility, 61.2 mg/l(2). This Henry's Law constant indicates that n-butane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 50 minutes(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 3.0 days(SRC). n-Butane's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Butane is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Riddick JA et al; Organic Solvents: Physical Properties and Methods of Purification, Techniques of Chemistry 4th ed., New York, NY: Wiley-Interscience Vol 2, p. 78-80 (1986) (2) McAuliffe C; Nature, 200: 1092-3 (1963) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods New York, NY: McGraw-Hill p. 15-15 to 15-29 (1982)
Soil Adsorption
The Koc of n-butane is estimated as 900(SRC), using a measured log Kow of 2.89(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-butane is expected to have low 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. 10 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 20, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1820 mm Hg at 25 deg CRiddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 78

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo


Chloroform

Mass-Spectra

Compound Details

Synonymous names
Trichloormethaan
Trichloromethane
Methylidyne trichloride
Trichlormethan
trichlorocarbon
Triclorometano
CHLOROFORMWith Amylene
CHLOROFORMWith Ethanol
Trichloroform
CHLOROFORM
Chloroforme
Cloroformio
Methane trichloride
Methenyl trichloride
Chloroform, Spectrophotometric Grade
cloroform
Formyl trichloride
HEDRZPFGACZZDS-UHFFFAOYSA-N
Methenyl chloride
Methyl trichloride
trichloro-methane
chloroformium pro narcosi
Chloroform with amylene
Chloroform, analytical standard
Chloroform, Environmental Grade
tris(chloranyl)methane
WATER DISINFECTION BYPRODUCTS(CHLOROFORM)
chloro form
chloro-form
Chloroform-
CHCl3
trichloro- methane
CHLOROFORM, ACS
Chloroform, ethanol-free
Refrigerant R20
Trichloormethaan [Dutch]
Triclorometano [Italian]
Chloroform, HPLC Grade
Cloroformio [Italian]
methane trichloride
Trichlormethan [Czech]
AC1L1M1C
Chloroform, for HPLC
Chloroforme [French]
Methane, trichloro-
Chloroform (stabilized with ethanol)
Chloroform, pharmaceutical secondary standard; traceable to USP
WLN: GYGG
AC1Q3H37
Freon 20
GTPL2503
HSDB 56
KSC353S7H
8296AF
CHEMBL44618
UN1888
C0819
CCRIS 137
Chloroform - Reagent Grade ACS
Chloroform [NF XVII]
CTK2F3973
F 20
R 20
S0626
Y1314
Chloroform, purification grade, >=99%
NSC77361
RL04584
1,1,1-Trichloromethane
7V31YC746X
C13827
DSSTox_CID_306
LTBB002580
RCRA waste number U044
DTXSID1020306
IN018305
LS-1567
OR000433
OR257150
UN 1888
300037X
300040X
A835850
CHEBI:35255
L023971
NCI-C02686
UNII-7V31YC746X
ZINC8214524
AN-41895
DSSTox_GSID_20306
EyAE(1/4)xIe
NSC 77361
NSC-77361
Residual Solvent - Chloroform, pharmaceutical secondary standard; traceable to USP
SC-46857
Caswell No. 192
DSSTox_RID_75501
MFCD00000826
R 20 (Refrigerant)
AI3-24207
Chloroform, anhydrous, contains amylenes as stabilizer, >=99%
RTR-022720
TR-022720
AKOS000269026
EPA Pesticide Chemical Code 020701
RCRA waste no. U044
BRN 1731042
FT-0645128
67-66-3
Chloroform (stabilized with 2-Methyl-2-butene)
Chloroform, >=99%, PCR Reagent, contains amylenes as stabilizer
Tox21_111024
Tox21_202494
Chloroform, 99.8%, ACS Reagent
Chloroform, for HPLC, >=99.5%
Chloroform, for HPLC, >=99.8%
Chloroform, JIS special grade, >=99.0%
F0001-1775
I14-111606
CAS-67-66-3
Chloroform solution, 200 mug/mL in methanol, analytical standard
Chloroform, ACS spectrophotometric grade, >=99.8%, contains amylenes as stabilizer
8013-54-5
Chloroform, SAJ super special grade, >=99.0%
MCULE-5607930311
NCGC00090794-01
NCGC00090794-02
NCGC00260043-01
Chloroform [UN1888] [Poison]
Chloroform solution, certified reference material, 5000 mug/mL in methanol
EINECS 200-663-8
Chloroform, for HPLC, >=99.8%, amylene stabilized
Chloroform, technical, amylene stabilized, >=99% (GC)
Chloroform, ACS reagent, >=99.8%, contains amylenes as stabilizer
Chloroform, contains amylenes as stabilizer, ACS reagent, >=99.8%
Chloroform, contains ethanol as stabilizer, ACS reagent, >=99.8%
Residual Solvent Class 2 - Chloroform, United States Pharmacopeia (USP) Reference Standard
Chloroform, for residue analysis, suitable for 5000 per JIS
Chloroform, technical grade, 95%, contains 50 ppm Amylene
MolPort-000-871-941
Chloroform, p.a., 99.8%
Chloroform, ACS reagent, Reag. Ph. Eur., contains ethanol as stabilizer
Chloroform, LR, contains 100 ppm amylene as stabilizer, >=99%
InChI=1/CHCl3/c2-1(3)4/h1
Chloroform, UV HPLC spectroscopic, 99.9%, contains 50 ppm Amylene
Chloroform, AR, contains 1-2% ethanol as stabilizer, >=99.5%
Chloroform, AR, contains 100 ppm amylene as stabilizer, >=99.5%
4-01-00-00042 (Beilstein Handbook Reference)
Chloroform, anhydrous, >=99%, contains 0.5-1.0% ethanol as stabilizer
Chloroform, contains 100-200 ppm amylenes as stabilizer, >=99.5%
Chloroform, HPLC, 99.5% min., stabilized with ethanol 1L
Chloroform, suitable for 300 per JIS, >=99.0%, for residue analysis
Freon 20, R-20, UN 1888
BRD-K88785477-001-01-8
Chloroform, for HPLC, >=99.8% (chloroform + ethanol, GC)
Chloroform, ACS spectrophotometric grade, >=99.8%, contains 0.5-1.0% ethanol as stabilizer
Chloroform, UV HPLC spectroscopic, 99.0%, contains 0.6-1.0% Ethanol
Chloroform, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%, contains amylenes as stabilizer
Chloroform, ACS reagent, >=99.8%, contains 0.5-1.0% ethanol as stabilizer
Chloroform, SAJ first grade, >=99.0%, contains 0.4-0.8% ethanol
Chloroform solution, NIST standard reference material, 1% in acetone-d6 (99.9 atom % D)
Chloroform, for HPLC, >=99.8%, contains 0.5-1.0% ethanol as stabilizer
Chloroform solution, NMR reference standard, 1% in acetone-d6 (99.9 atom % D)
Chloroform solution, NMR reference standard, 3% in acetone-d6 (99.9 atom % D)
Chloroform, biotech. grade, >=99.8%, contains 0.5-1.0% ethanol as stabilizer
Chloroform, ReagentPlus(R), >=99.8%, contains 0.5-1.0% ethanol as stabilizer
Chloroform, contains ethanol as stabilizer, meets analytical specification of DAB9, BP, 99-99.4% (GC)
Chloroform, p.a., ACS reagent, 99.8%, contains 0.005% Amylene
Chloroform, puriss. p.a., ACS reagent, >=99.8% (chloroform + ethanol, GC)
Chloroform, p.a., ACS reagent, reag. ISO, 99.8%, contains 50 ppm Amylene
Chloroform, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%, contains 0.5-1.0% ethanol as stabilizer
Chloroform solution, NMR reference standard, 5% in acetone-d6 (99.9 atom % D), chromium(III) acetylacetonate 0.2 %
Chloroform solution, NMR reference standard, 50% in acetone-d6 (99.9 atom % D), chromium(III) acetylacetonate 0.2 %
Chloroform solution, NMR reference standard, 2% in chloroform-d (99.8 atom % D), NMR tube size 3 mm x 8 in.
Chloroform solution, NMR reference standard, 2% in chloroform-d (99.8 atom % D), NMR tube size 5 mm x 8 in.
Chloroform solution, NMR reference standard, 1% in acetone-d6 (99.9 atom % D), NMR tube size 3 mm x 8 in.
Chloroform solution, NMR reference standard, 1% in acetone-d6 (99.9 atom % D), NMR tube size 4 mm x 8 in.
Chloroform solution, NMR reference standard, 1% in acetone-d6 (99.9 atom % D), NMR tube size 8 mm x 8 in.
Chloroform solution, NMR reference standard, 2% in acetone-d6 (99.9 atom % D), NMR tube size 5 mm x 8 in.
Chloroform solution, NMR reference standard, 5% in acetone-d6 (99.9 atom % D), NMR tube size 3 mm x 8 in.
Chloroform solution, NMR reference standard, 5% in acetone-d6 (99.9 atom % D), NMR tube size 5 mm x 8 in.
Chloroform solution, NMR reference standard, 1% in acetone-d6 (99.9 atom % D), NMR tube size 10 mm x 8 in.
Chloroform solution, NMR reference standard, 10% in acetone-d6 (99.9 atom % D), NMR tube size 3 mm x 8 in.
Chloroform solution, NMR reference standard, 20% in acetone-d6 (99.9 atom % D), NMR tube size 5 mm x 8 in.
Chloroform solution, NMR reference standard, 0.3% in acetone-d6 (99.9 atom % D), NMR tube size 3 mm x 8 in.
Chloroform solution, NMR reference standard, 0.3% in acetone-d6 (99.9 atom % D), NMR tube size 5 mm x 8 in.
Chloroform, puriss. p.a., reag. ISO, reag. Ph. Eur., 99.0-99.4% (GC)
Chloroform solution, NMR reference standard, 1% in acetone-d6 (99,9 atom % D), TMS 0.1 %, NMR tube size 5 mm x 8 in.
Chloroform solution, NMR reference standard, 3% in acetone-d6 (99.9 atom % D), TMS 0.2 %, NMR tube size 3 mm x 8 in.
Chloroform solution, NMR reference standard, 3% in acetone-d6 (99.9 atom % D), TMS 0.2 %, NMR tube size 5 mm x 8 in.
Chloroform solution, NMR reference standard, 5% in acetone-d6 (99.9 atom % D), chromium(III) acetylacetonate 2 %, NMR tube size 10 mm x 8 in.
Chloroform solution, NMR reference standard, 50% in acetone-d6 (99.9 atom % D), chromium(III) acetylacetonate 0.2 %, NMR tube size 10 mm x 8 in.
Microorganism:

Yes

IUPAC namechloroform
SMILESC(Cl)(Cl)Cl
InchiInChI=1S/CHCl3/c2-1(3)4/h1H
FormulaCHCl3
PubChem ID6212
Molweight119.37
LogP1.83
Atoms5
Bonds4
H-bond Acceptor0
H-bond Donor0
Chemical Classificationhalogenated compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for chloroform is 3.67X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that chloroform is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.4 days(SRC). Three laboratory studies of the evaporation of chloroform from water gave half-lives of 3-5.6 hrs with moderate mixing conditions(3-5). Chloroform volatilization constants were estimated in chilled (4 deg C) and boiled (100 deg C) water to be 0.88/hour and 1.50/hour, respectively(6). Estimated volatilization constants in experiments at 25 and 30 deg C ranged from 0.055/hour to 0.411/hour depending on the width and liquid level in the glass(6). Chloroform's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Chloroform is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 197 mm Hg(7).
Literature: (1) Gossett JM; Environ Sci Tech 21: 202-6 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Smith JH et al; Environ Sci Technol 14: 190-6 (1980) (4) Rathbun RE, Tai DY; Water Res 15: 243-50 (1981) (5) Robert PV, Dandliker PG; Environ Sci Technol 17: 484-9 (1983) (6) Batterman S et al; Environ Sci Technol 34: 4418-24 (2000) (7) Boublik T et al; The Vapor Pressures of Pure Substances, Vol. 17; Amsterdam, Netherlands: Elsevier Sci (1984)
Soil Adsorption
A soil sorption study was conducted on chloroform in three distinctly different soils(1). Soils used were from Missouri (composed of 11.4% sand, 52.7% silt, 33.4% clay, 2.4% organic matter, at pH 6.9), California (composed of 45.1% sand, 35.2% silt, 21.7% clay, organic matter 1.7%, at pH 8.1), and Florida (composed of 91.7% sand, 6.3% silt, 2.0% clay, 1.6% organic matter, at pH 4.7)(1). The ratio of the amount of contaminant adsorbed in micrograms per gram of soil to the equilibrium concn in ppm was used to calculate a Kd value of 2.133 in the Missouri soil, 1.941 in the California soil, and 1.763 in the Florida soil(1). These values correspond to a Koc value ranging from 153-196 based upon the relationship between Kd and Koc(2). Chloroform is adsorbed most strongly to peat moss, less strongly to clay, very slightly to dolomite limestone and not at all to sand(3). The Koc values measured for 2 soils was 34; 3 other soils with the lowest organic carbon content in the same study gave no appreciable adsorption(4). Field experiments in which chloroform was injected into an aquifer and the concn in a series of observation wells determined, demonstrated that chloroform is very poorly retained by aquifer material (retardation factor 2-4), less so than other C1- and C2-halogenated compounds studied(4-5). Laboratory percolation studies with a sandy soil gave similar results (retardation factor <1.5)(6). Chloroform was reported to have a Koc of 65(7), 55(8), 47(9) and 34(10). According to a classification scheme(11), these Koc values suggest that chloroform is expected to have very high to moderate mobility in soil.
Literature: (1) Dural NH, Peng D; Hazard Ind Wastes 27: 528-37 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-2 (1990) (3) Dilling WL et al; Environ Sci Technol 9: 833-8 (1975) (4) Hutzler NJ et al; Amer Chem Soc 186th Mtg Div Environ Chem Preprint 23: 499-502 (1983) (5) Roberts PV et al; Water Res 16: 1025-35 (1982) (6) Wilson JT et al; J Environ Qual 10: 501-6 (1981) (7) Borisover MD, Graber ER; Chemosphere 34: 1761-76 (1997) (8) Harrison EM, Barker JF; J Contamin Hydrol 1: 349-73 (1987) (9) Chu W, Chan K-H; Sci Total Environ 248: 1-10 (2000) (10) Washington JW, Cameron BA; Environ Toxicol Chem 20: 1909-15 (2001) (11) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
197 mm Hg at 25 deg CBoublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
FungiAspergillus FlavusnanaSpraker et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
FungiAspergillus Flavusglucose minimal mediumSPME-GC/MSNo


Cyclopentanol;nitric Acid

Compound Details

Synonymous names
Cyclopentanol, nitrate
CTK0I9115
OR242751
DTXSID90781119
Nitric acid--cyclopentanol (1/1)
21823-29-0
IUPAC namecyclopentanol;nitric acid
SMILESC1CCC(C1)O.[N+](=O)(O)[O-]
InchiInChI=1S/C5H10O.HNO3/c6-5-3-1-2-4-5;2-1(3)4/h5-6H,1-4H2;(H,2,3,4)
FormulaC5H11NO4
PubChem ID71357025
Molweight149.146
LogP0.84
Atoms21
Bonds20
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
FungiAspergillus FlavusnanaSpraker et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
FungiAspergillus Flavusglucose minimal mediumSPME-GC/MSNo