Results for:
chemical Classification: thiols

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)
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


4-methylbenzenethiol

Mass-Spectra

Compound Details

Synonymous names
Methylbenzenethiol
Methylthiophenol
paratoluenethiol
p-Methylphenylmercaptan
p-Methylbenzenethiol
p-Methylbenzenthiol
Thiocresol
4-Methylphenylmercaptan
p-Mercaptotoluene
p-Methylthiophenol
p-Tolylthiophenol
WLHCBQAPPJAULW-UHFFFAOYSA-N
4-Methylbenzenethiol
p-Methylphenyl mercaptan
p-tolylmercaptan
4-Methylthiophenol
p-Thiolcresol
p-Toluenethiol
x-Toluenethiol
4-Mercaptotoluene
p-Thiocresol
p-Tolylthiol
4-Methylphenyl mercaptan
4-Toluenethiol
p-mercapto-toluene
p-methyl thiophenol
4-Methyl-benzenethiol
4-methylbenzene thiol
4-THIOCRESOL
AC1L1PLR
p-Tolyl mercaptan
4-methyl-benzenethio
4-methyl-thiophenol
4-methylthio-phenol
4-mercapto-toluen
4-mercapto-toluene
6L2WW9XYZO
Thio-p-cresol
AC1Q2MZ1
Toluene-4-thiol
benzenethiol,4-methyl-
PubChem6809
UNII-6L2WW9XYZO
1-Mercapto-4-methylbenzene
KSC175K5B
M833
UNII-11GBT0K4HR component WLHCBQAPPJAULW-UHFFFAOYSA-N
4-methylbenzene-1-thiol
NSC2227
SCHEMBL72612
thiocresol, p-
CTK0H5550
X4833
4-Methylbenzenethiol, 98%
ACMC-2098jt
Benzenethiol, 4-methyl-
CHEMBL119359
RP19605
STR00880
ar-Toluenethiol (8CI)
HSDB 2024
PHENYLTHIO, 4-METHYL-
AK162882
DTXSID5048188
Jsp000583
NSC 2227
NSC-2227
NSC229565
OR019881
OR198631
OR198632
OR250305
OR256296
PS-5132
Toluene, 4-mercapto-
USAF EK-510
WLN: SHR D1
ANW-15351
BP-12556
CJ-16033
DSSTox_GSID_48188
NSC 41898
SC-00251
TL8006744
DSSTox_CID_28163
DSSTox_RID_82724
MFCD00004851
ZINC19230140
AI3-09056
AI3-25191
KB-204526
LS-154205
LT03330196
NSC-229565
RTR-001261
ST24043913
TR-001261
AKOS000120273
Benzenethiol, methyl- (9CI)
I09-0900
J-001595
J-512887
BRN 0605761
FT-0619525
Tox21_303614
106-45-6
F0001-0122
MCULE-7745246721
NCGC00257443-01
CAS-106-45-6
EINECS 203-399-1
26445-03-4
MolPort-000-157-563
65206-EP2270114A1
65206-EP2305648A1
65206-EP2308812A2
86384-EP2269978A2
86384-EP2269985A2
86384-EP2269991A2
86384-EP2284150A2
86384-EP2284151A2
86384-EP2284152A2
86384-EP2284153A2
86384-EP2284155A2
86384-EP2284156A2
86384-EP2284164A2
86384-EP2287140A2
86384-EP2287148A2
86384-EP2287150A2
86384-EP2295419A2
86384-EP2305637A2
4-06-00-02153 (Beilstein Handbook Reference)
InChI=1/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H
IUPAC name4-methylbenzenethiol
SMILESCC1=CC=C(C=C1)S
InchiInChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
FormulaC7H8S
PubChem ID7811
Molweight124.2
LogP2.58
Atoms16
Bonds16
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationBenzenoids Thiols

mVOC Specific Details

Boiling Point
DegreeReference
195 deg C @ 760 mm HgBudavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1591
Volatilization
The Henry's Law constant for 4-thiocresol is estimated as 3.6X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 4-thiocresol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life of the neutral species from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3 hrs(SRC). The volatilization half-life of the neutral species from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5.2 days(SRC). A pKa of 6.82(3) for 4-thiocresol indicates that the anionic form of 4-thiocresol will exist in slightly acidic to basic waters and the anionic form is not expected to volatilize from water(SRC). 4-Thiocresol's Henry's Law constant(1) indicates that volatilization of the neutral species from moist soil surfaces may occur(SRC). However, 4-thiocresol in the anionic form is not expected to volatilize. 4-Thiocresol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.807 mm Hg(4).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Serjeant, E.P., Dempsey B.; Ionisation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry (IUPAC). IUPAC Chemical Data Series No. 23. NY, NY: Pergamon Press, Inc. p. 279 (1979) (4) Dykyj J, Repas M; Petrochemia 18: 179-98 (1973)
Solubility
Insol in water; sol in alcohol, ether
Literature: Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1591
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for 4-thiocresol can be estimated to be 430(SRC). According to a classification scheme(2), this estimated Koc value suggests that 4-thiocresol is expected to have moderate mobility in soil. The pKa of 4-thiocresol is 6.82(3) indicating that the anionic form of 4-thiocresol will exist in slightly acidic to basic soils and anions are expected to have higher mobility than the neutral species(SRC). Volatilization from moist soil surfaces is not expected to be an important fate process for the anionic species.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry (IUPAC). IUPAC Chemical Data Series No. 23. NY, NY: Pergamon Press, Inc. p. 279 (1979)
Vapor Pressure
PressureReference
0.807 mm Hg @ 25 deg CDykyj J, Repas M; Petrochemia 18: 179-98 (1973)

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a


Propane-1-thiol

Mass-Spectra

Compound Details

Synonymous names
propylmercaptan
Propanethiol
Propanethiols
propanthiol
Propylthiol
n-Propylmercaptan
SUVIGLJNEAMWEG-UHFFFAOYSA-N
Thiopropyl alcohol
PROPYL MERCAPTAN
propane thiol
n-Propylthiol
n-propanethiol
1-Propylmercaptan
n-Thiopropyl alcohol
1-Mercaptopropane
n-Propyl mercaptan
Propyl mercaptan, analytical standard
NPM™
1-Propanethiol
1-propylthiol
1-propanthiol
AC1Q7GOX
Mercaptan C3
AC1L1POU
3-Mercaptopropyl Silica Gel
1-Propyl mercaptan
Propane-1-thiol
1-propane thiol
1-propyl thiol
KSC176I9H
n-C3H7SH
Propyl mercaptan, >=98%
UN2402
M1979
CTK0H6493
4AB0N08V2H
P0488
ZINC897490
LTBB002964
UNII-4AB0N08V2H
HSDB 1037
C08390
CCRIS 1246
CHEBI:8473
DTXSID5026750
OR000158
OR273946
CHEMBL1236818
LS-3076
Jsp000626
1-Propanethiol, 99%
A801560
ACMC-2098n6
SC-91751
AN-22461
ANW-15472
TRA0025519
KB-13187
MFCD00004900
TR-001374
RTR-001374
I09-0183
J-001693
AKOS000121933
ZINC112983710
FT-0625298
FT-0608279
FT-0695249
FEMA No. 3521
BRN 1696860
107-03-9
F8880-8482
MCULE-8267649092
1-Propanethiol, natural, >=98%, FG
EINECS 203-455-5
79869-58-2
51285-52-0
Propanethiols [UN2402] [Flammable liquid]
MolPort-001-782-697
6898-84-6 (hydrochloride salt)
135302-EP2274983A1
135120-EP2280000A1
135120-EP2292228A1
135302-EP2292228A1
146588-EP2292597A1
146588-EP2377849A2
4-01-00-01449 (Beilstein Handbook Reference)
InChI=1/C3H8S/c1-2-3-4/h4H,2-3H2,1H
1-PROPANETHIOL 3 3'-[[2 2-BIS[(3-MERCAPTOPROPOXY)METHYL]-1 3-PROPANEDIYL]BIS(OXY)]BIS-
IUPAC namepropane-1-thiol
SMILESCCCS
InchiInChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
FormulaC3H8S
PubChem ID7848
Molweight76.16
LogP1.61
Atoms12
Bonds11
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationThiols sulfur compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for propyl mercaptan is 4.08X10-3 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that propyl mercaptan 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 2.6 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 3.5 days(SRC). Propyl mercaptan's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Propyl mercaptan is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 154 mm Hg(3).
Literature: (1) Przyjazny A et al; J Chromatog 280: 249-260 (1983) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY, NY: Hemisphere Pub Corp. 4 vol (1989)
Soil Adsorption
The Koc of propyl mercaptan is estimated as 230(SRC), using a log Kow of 1.81(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propyl mercaptan 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. 7 (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
154.2 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a


4-methoxybenzenethiol

Mass-Spectra

Compound Details

Synonymous names
para-Methoxybenzenethiol
4methoxybenzenethiol
p-Methoxybenzenethiol
4methoxythiophenol
p-methoxythiophenol
NIFAOMSJMGEFTQ-UHFFFAOYSA-
NIFAOMSJMGEFTQ-UHFFFAOYSA-N
4-Methoxybenzenethiol
4-methoxybenzenthiol
4-Methoxythiophenol
4-mercaptoanisol
4-Mercaptoanisole
p-Methoxy thiophenol
Thiophenol, polymer-bound
AC1Q4DRR
4-methoxybenzene thiol
4-Methoxy-benzenethiol
4-methoxy benzenethiol
4-methoxy-thiophenol
4-Methoxy thiophenol
4-(methyloxy)benzenethiol
PubChem6822
4-methoxy-benzene thiol
AC1L20B7
L743
BENZENETHIOL, p-METHOXY-
SCHEMBL50514
zlchem 292
ZLC0111
4-methoxy-1-benzenethiol
4-methoxybenzene-1-thiol
CTK2F4657
M1333
Benzenethiol, 4-methoxy-
4-Methoxythiophenol, 97%
STR00751
RP20623
ACMC-209oa9
LS11831
CHEMBL119636
Y11038
WLN: SHR DO1
CS-D1129
BBL027485
STL374080
AC-7112
AK307579
OR156325
OR000899
NSC100727
AN-9313
Y-9068
TRA0077569
TL8004895
SC-57930
DTXSID60219873
LS-32193
KB-39572
ANW-35743
AB0014863
MFCD00004849
ZINC19735099
BB_SC-6511
RTR-023167
DB-055318
NSC 100727
NSC-100727
TR-023167
AKOS005203301
W-104608
FT-0618859
BRN 1446910
EN300-11815
F0001-1809
696-63-9
MCULE-6085161431
Benzenethiol, 4-methoxy- (9CI)
EINECS 211-799-2
MolPort-000-146-883
4-Methoxythiophenol, purum, >=98.0% (GC)
InChI=1/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3
IUPAC name4-methoxybenzenethiol
SMILESCOC1=CC=C(C=C1)S
InchiInChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3
FormulaC7H8OS
PubChem ID12765
Molweight140.2
LogP1.91
Atoms17
Bonds17
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationBenzenoids Ethers Thiols sulfur compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a


Undecane-1-thiol

Mass-Spectra

Compound Details

Synonymous names
undecylmercaptan
Undecyl mercaptan
CCIDWXHLGNEQSL-UHFFFAOYSA-N
1-undecanethiol
1-Undecylthiol
AC1L1XD2
undecane-1-thiol
1-UDT
NSC4031
U0066
CTK1G9694
SCHEMBL131363
YY1144Q77A
LP001671
NSC-4031
NSC 4031
DTXSID4074564
1-Undecanethiol, 98%
ACMC-209l65
UNII-YY1144Q77A
ZINC1672961
ANW-31707
MFCD00022097
TC-120452
AKOS015903186
FT-0608325
I14-19105
5332-52-5
IUPAC nameundecane-1-thiol
SMILESCCCCCCCCCCCS
InchiInChI=1S/C11H24S/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
FormulaCH3(CH2)10SH
PubChem ID62570
Molweight188.37
LogP5.17
Atoms36
Bonds35
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationThiols sulfur compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a


2-methylundecane-1-thiol

Compound Details

Synonymous names
2-methyl-1-undecanethiol
2-methyl-undecane-1-thiol
SCHEMBL17220701
IUPAC name2-methylundecane-1-thiol
SMILESCCCCCCCCCC(C)CS
InchiInChI=1S/C12H26S/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12-13H,3-11H2,1-2H3
FormulaC12H26S
PubChem ID14979764
Molweight202.4
LogP5.53
Atoms39
Bonds38
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationThiols sulfur compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaPseudomonas Fragi 25Pn/an/a


2-methylpropane-1,2-dithiol

Compound Details

Synonymous names
CTK1H6081
OR099073
SCHEMBL1060738
2-Methyl-1,2-propanedithiol
2-methylpropane-1,2-dithiol
DTXSID20586573
1,2-Propanedithiol, 2-methyl-
68281-07-2
IUPAC name2-methylpropane-1,2-dithiol
SMILESCC(C)(CS)S
InchiInChI=1S/C4H10S2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3
FormulaC4H10S2
PubChem ID16664243
Molweight122.24
LogP1.63
Atoms16
Bonds15
H-bond Acceptor0
H-bond Donor2
Chemical ClassificationThiols sulfur compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCytophaga Strainsn/aSobik et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCytophaga Strainsn/an/a


Butane-1-thiol

Mass-Spectra

Compound Details

Synonymous names
butylmercaptan
Mercaptobutane
Butylthiol
Butanethiol
WQAQPCDUOCURKW-UHFFFAOYSA-N
Thiobutyl alcohol
n-Butylmercaptan
Normal butyl thioalcohol
BUTYL MERCAPTAN
n-Butanethiol
1-Mercaptobutane
1-butylmercaptan
butane thiol
n-butanthiol
n-Butylthiol
Bear skunk
n-Butyl thioalcohol
n-Butyl mercaptan
1-Butanethiol
1-butanthiol
1-Butyl mercaptan
AC1Q7GP6
1-Butanethiol, analytical standard
ACMC-1BQE3
butane-1-thiol
AC1L1Q29
n-C4H9SH
KSC177I2P
HSDB 290
B0685
CTK0H7427
RP18545
Jsp000766
CHEMBL3188256
DTXSID6026824
LP067032
LS-2589
OR035338
1-Butanethiol, >=98%
NCI-C60866
ZINC4706588
A802088
1-Butanethiol, 99%
DSSTox_CID_6824
SC-78824
77OY909F30
DSSTox_GSID_26824
AN-22577
ANW-16091
Caswell No. 119D
DSSTox_RID_78221
ZINC04706588
MFCD00004905
DB-003605
RTR-034020
TR-034020
AI3-22954
UNII-77OY909F30
LT01409538
I09-0182
EPA Pesticide Chemical Code 125001
AKOS009031443
J-002332
FT-0607554
TRA-0191961
FEMA No. 3478
BRN 1730908
Tox21_200811
UN 2347 (Related)
109-79-5
NCGC00258365-01
NCGC00248839-01
CAS-109-79-5
EINECS 203-705-3
32812-85-4
MolPort-001-783-829
4779-86-6 (hydrochloride salt)
146589-EP2377849A2
146589-EP2292597A1
1-Butanethiol, purum, >=97.0% (GC)
4-01-00-01555 (Beilstein Handbook Reference)
23601-34-5 (mercury(+2) salt)
36169-16-1 (tin(+2) salt)
InChI=1/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H
IUPAC namebutane-1-thiol
SMILESCCCCS
InchiInChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
FormulaC4H10S
PubChem ID8012
Molweight90.18
LogP2.06
Atoms15
Bonds14
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationThiols sulfur compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for 1-butyl mercaptan is 4.54X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 1-butyl mercaptan 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 4 days(SRC). 1-Butyl mercaptan's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Butyl mercaptan is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 45.5 mm Hg(3).
Literature: (1) Przyjazny A et al; J Chromatog 280: 249-260 (1983) (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 1 - C1 to C4 compounds. Houston, TX: Gulf Pub Co. pp. 347 (1994)
Soil Adsorption
The Koc of 1-butyl mercaptan is estimated as 410(SRC), using a log Kow of 2.28(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1-butyl mercaptan 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. 10 (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
45.5 mm Hg at 25 deg CYaws CL; In: Handbook of Vapor Pressure. Volume 1 - C1 to C4 Compounds. Gulf Publishing Co.: Houston, TX (1994)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


2-ethylhexane-1-thiol

Mass-Spectra

Compound Details

Synonymous names
UCJMHYXRQZYNNL-UHFFFAOYSA-N
2-Ethylhexylmercaptan
2-Ethylhexanethiol
2-Ethylhexyl Mercaptan
AC1Q7GO3
AC1L38Q5
8002AF
ACMC-20anw5
2-Ethyl-1-hexanethiol
2-Ethylhexane-1-thiol
E1031
CTK2H9460
SCHEMBL186018
2-Ethylhexanethiol, 97%
LP003036
TRA0030022
DB-055760
RT-004931
KB-170308
W-104452
AKOS024257631
1-Hexanethiol, 2-ethyl-
FT-0636444
7341-17-5
EINECS 230-854-1
110502-32-4
MolPort-006-118-662
IUPAC name2-ethylhexane-1-thiol
SMILESCCCCC(CC)CS
InchiInChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
FormulaC8H18S
PubChem ID110968
Molweight146.29
LogP3.76
Atoms27
Bonds26
H-bond Acceptor0
H-bond Donor1
Chemical Classificationthiols sulfur compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Magnatumn/aItalian geographical areas ( Umbria)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


2-sulfanylethanol

Mass-Spectra

Compound Details

Synonymous names
Monothioethyleneglycol
betamercaptoethanol
beta-Hydroxyethylmercaptan
beta-Hydroxyethanethiol
Mercaptoetanol
Mercaptoethanol
Monothioethylene glycol
Monothioglycol
Thiomonoglycol
Hydroxyethyl mercaptan
Beta-Mercaptoethanol
hydroxyethyl sulfide
Thioethylene glycol
Thioglycol
2-Hydroxyethylmercaptan
b-mercaptoethanol
DGVVWUTYPXICAM-UHFFFAOYSA-N
2-Hydroxyethanethiol
2-mercaptoethanol
2-Sulfanylethanol
BME
SEO
.beta.-Hydroxyethylmercaptan
2-Hydroxyethyl mercaptan
2-Mercaptoethyl alcohol
.beta.-Hydroxyethanethiol
2-hydroxy-ethanethiol
2-Thioethanol
2-Mercaptoethanol, for electrophoresis
2-Sulfanylethanol #
2-SULFHYDRYL-ETHANOL
.beta.-Mercaptoethanol
2-mercapto ethanol
2-mercapto-ethanol
2-sulfanyl-ethanol
2-mercaptoethanol,beta-mercaptoethanol,2-hydroxy-1-ethanethiol,2-hydroxyethyl mercaptan,monothioethyleneglycol,thioglycol
AC1L1BR3
2-ME
Ethylene glycol, monothio-
1-Hydroxy-2-mercaptoethane
1-Mercapto-2-hydroxyethane
BDBM7971
2-Hydroxy-1-ethanethiol
NSC3723
UN2966
WLN: SH2Q
14R9K67URN
CTK2F3219
HMS502H06
M0058
M1948
2-Mercapto-1-ethanol
2-sulfanylethan-1-ol
CHEMBL254951
DB03345
1-Ethanol-2-thiol
C00928
CCRIS 2097
Emery 5791
ETHYLTHIO, 2-HYDROXY-
HSDB 5199
LTBB001446
UNII-14R9K67URN
DTXSID4026343
Ethanol, 2-mercapto-
NSC 3723
NSC-3723
OR034985
OR190438
OR292965
OR292966
STL482546
UN 2966
A832651
CHEBI:41218
ZINC8216595
AN-41806
BP-21398
LS-66846
USAF EK-4196
MFCD00004890
NINDS_000784
2-Mercaptoethanol, >=99.0%
AI3-07710
CCG-231050
KB-173393
KB-173421
TR-020825
AKOS000118900
DivK1c_000784
KBio1_000784
Q-200296
BRN 0773648
FT-0612764
IDI1_000784
60-24-2
I14-19306
2-Mercaptoethanol, PharmaGrade, Manufactured under appropriate controls for use as raw material in pharma or biopharmaceutical production.
F0001-1577
2-Mercaptoethanol, for synthesis, 99.0%
MCULE-2252943288
EINECS 200-464-6
Thioglycol [UN2966] [Poison]
2-Mercaptoethanol, 98% 250g
2-Mercaptoethanol, SAJ special grade, >=99.0%
99748-78-4
2341-EP2284157A1
2341-EP2295429A1
2344-EP2272972A1
2344-EP2272973A1
2344-EP2277872A1
2344-EP2305648A1
MolPort-003-938-002
Thioglycol [UN2966] [Poison]
16605-EP2281563A1
16605-EP2316459A1
67670-EP2269996A1
67670-EP2272972A1
67670-EP2272973A1
67670-EP2277872A1
67670-EP2292597A1
67670-EP2295414A1
67670-EP2301627A1
67670-EP2305808A1
67670-EP2308839A1
67670-EP2377849A2
2-Mercaptoethanol, for HPLC derivatization, >=99.0% (GC)
2-Mercaptoethanol, BioUltra, for molecular biology, >=99.0% (GC)
4-01-00-02428 (Beilstein Handbook Reference)
2-Mercaptoethanol, for molecular biology, for electrophoresis, suitable for cell culture, BioReagent, 99% (GC/titration)
InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H
IUPAC name2-sulfanylethanol
SMILESC(CS)O
InchiInChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2
FormulaC2H6OS
PubChem ID1567
Molweight78.13
LogP-0.11
Atoms10
Bonds9
H-bond Acceptor1
H-bond Donor2
Chemical Classificationalcohols thiols sulfur compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for 2-mercaptoehtanol is estimated as 1.8X10-7 atm-cu m/mole(SRC) derived from its vapor pressure, 1.76 mm Hg(1), and an assigned value for water solubility of 1.00X10+6 mg/L (miscible)(2). This Henry's Law constant indicates that 2-mercaptoethanol is expected to be essentially nonvolatile from water surfaces(3). 2-Mercaptoethanol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may not occur(SRC). 2-Mercaptoethanol is expected to volatilize from dry soil surfaces(SRC) based upon its extrapolated 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) O'Neil MJ, ed; The Merck Index. 13th ed Whitehouse Station, NJ: Merck and Co., Inc., p. 1050 (2001) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2-mercaptoethanol can be estimated to be 1.3(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-mercaptoethanol is expected to have very high mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.756 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Magnatumn/aItalian geographical areas (Piedmont, Molise)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


2-methylundecane-2-thiol

Mass-Spectra

Compound Details

Synonymous names
FRQQKWGDKVGLFI-UHFFFAOYSA-N
tert-Dodecyl mercaptane
tert-Lauryl Mercaptan
AC1Q7G8I
1,1-Dimethyldecyl hydrosulfide #
2-methyl-2-undecanethiol
2-Methylundecane-2-thiol
2-Methylundecyl-2-thiol
SCHEMBL21128
C12H26S
CTK3J9107
2-Nonyl-2-propanethiol
AC1L3374
1,1-Dimethyl-decyl-mercaptan
SCHEMBL564605
2-Undecanethiol,2-methyl-
Jsp004986
LP005781
DTXSID00143406
ZINC59750356
2-Undecanethiol, 2-methyl-
Q-201800
EINECS 233-191-6
10059-13-9
IUPAC name2-methylundecane-2-thiol
SMILESCCCCCCCCCC(C)(C)S
InchiInChI=1S/C12H26S/c1-4-5-6-7-8-9-10-11-12(2,3)13/h13H,4-11H2,1-3H3
FormulaC12H26S
PubChem ID82330
Molweight202.4
LogP5.21
Atoms39
Bonds38
H-bond Acceptor0
H-bond Donor1
Chemical Classificationsulfur compounds thiols

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2029
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno


2-methylfuran-3-thiol

Mass-Spectra

Compound Details

Synonymous names
RUYNUXHHUVUINQ-UHFFFAOYSA-N
fish thiol
Oxycyclothione 030
AC1L1RB0
PubChem7060
2-Methyl-3-furylmercaptan
5086AH
3-Mercapto-2-methylfuran
2-methyl-3-sulfanylfuran
2-Methyl-3-mercaptofuran
CTK1A1847
2-Methylfuran-3-thiol
M1847
2-Methyl-3-furylthiol
2-Methyl-3-furanthiol
2-methyl-3-furanethiol
NE10680
ACMC-209h3f
EBD16869
SCHEMBL691744
VZ24915
N21RW1N179
2-methyl-3-mercaptofuran;
CHEMBL3188696
SBB066361
AK307148
DTXSID5047118
3-mercapto-2-methylfuran;
LS-2923
HE130870
HE000303
2-Methyl-3-mercapto furan
2-methyl-3-mercapto-furan
2 -methyl-3-furanthiol
2-methyl-3-furan thiol
UNII-N21RW1N179
2-methylfuran-3-thiol;
2-Methyl, 3-furanethiol
2-methyl-furan-3-thiol
2-methyl-3-thiol-furane
2-Methyl-3-furanthiol;
ANW-26425
DSSTox_GSID_47118
AB1005968
TRA0062495
TRA0070599
2-Methyl-3-furanthiol, technical grade
DSSTox_CID_27118
MFCD00010280
DSSTox_RID_82127
RT-002078
DB-021329
KB-173655
ZINC100013729
I09-0074
Furan-3-thiol, 2-methyl
Q-100360
AKOS015897434
3-FURANTHIOL, 2-METHYL-
2-methyl-furan-3-thiol;
FT-0612940
FEMA No. 3188
Tox21_302709
NCGC00256792-01
EINECS 249-094-7
2-METHYL-3-FURANETHIOL,CA.90%,BALANCE OXIDIZE D COMPOUND
28588-74-1
CAS-28588-74-1
2-Methyl-3-furanthiol, 95%, FG
MolPort-003-932-945
IUPAC name2-methylfuran-3-thiol
SMILESCC1=C(C=CO1)S
InchiInChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
FormulaC5H6OS
PubChem ID34286
Molweight114.16
LogP1.41
Atoms13
Bonds13
H-bond Acceptor0
H-bond Donor1
Chemical Classificationthiols sulfur compounds ethers furans

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)


2,4,6-trimethylbenzenethiol

Compound Details

Synonymous names
PKANQZUPJCMBAK-UHFFFAOYSA-N
2-Mercaptomesitylene
2-Sulphanylmesitylene
AC1Q7GMX
ACMC-20aoem
AC1L60W0
Y7630
2,4,6-Trimethylbenzenethiol
CTK4C8113
VZ22435
2,4,6-TRIMETHYLTHIOPHENOL
RP01754
HMS1789D08
SCHEMBL1183272
OR122169
DTXSID80300979
BP-10625
KB-67368
ZINC19851577
MFCD00218475
DB-043214
ST50824372
TC-171301
J-507083
Benzenethiol,2,4,6-trimethyl-
AKOS001079486
FT-0609898
2,4,6-trimethylbenzene-1-thiol
MCULE-1154438241
2,4,6-trimethyl-benzene-1-thiol
1541-10-2
MolPort-000-142-020
IUPAC name2,4,6-trimethylbenzenethiol
SMILESCC1=CC(=C(C(=C1)C)S)C
InchiInChI=1S/C9H12S/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
FormulaC9H12S
PubChem ID284449
Molweight152.26
LogP3.61
Atoms22
Bonds22
H-bond Acceptor0
H-bond Donor1
Chemical Classificationthiols benzenoids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Magnatumn/aItalian geographical areas ( Tuscany)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


3-methylbutane-1-thiol

Mass-Spectra

Compound Details

Synonymous names
isoamylmercaptan
Isopentanethiol
Isopentyl mercaptan
Isoamyl sulfhydrate
GIJGXNFNUUFEGH-UHFFFAOYSA-
GIJGXNFNUUFEGH-UHFFFAOYSA-N
Isoamyl mercaptan
3-methylthiobutanol
3-Methylbutanethiol
ACMC-1CAAO
MMK4SUN45E
AC1L1W8Q
3-methyl-l-butanethiol
UNII-MMK4SUN45E
SCHEMBL23698
3-Methylbutane-1-thiol
3-Methyl-1-butylthiol
I0149
3-Methyl-1-butanethiol
2-Methyl-4-butanethiol
CTK3J1387
NE10367
BBL027486
DTXSID3060247
OR035925
STL373476
3- Mmethyl-1-Butanethiol
1-Butanethiol,3-methyl-
ZINC3860936
A829979
TRA0068271
ANW-31969
AN-45754
BB_SC-6570
MFCD00004899
RT-004922
DB-021370
KB-183493
1-Butanethiol, 3-methyl-
W-105672
AKOS015897470
I09-1083
FT-0627317
3-Methyl-1-butanethiol, >=97%
3-Methyl-1-butanethiol, 97%
EN300-93820
541-31-1
3B1-006024
MCULE-7115473363
EINECS 208-774-3
MolPort-001-782-723
InChI=1/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
IUPAC name3-methylbutane-1-thiol
SMILESCC(C)CCS
InchiInChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
FormulaC5H12S
PubChem ID10925
Molweight104.21
LogP2.34
Atoms18
Bonds17
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationThiols

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


3-methylbut-2-ene-1-thiol

Mass-Spectra

Compound Details

Synonymous names
Prenylthiol
GYDPOKGOQFTYGW-UHFFFAOYSA-N
Prenyl mercaptan
AC1L3TI5
3-methyl-2-butenethiol
M1054
CTK4J6656
SCHEMBL129358
NE45096
FDG262156U
OR102809
OR031563
ZINC5138189
UNII-FDG262156U
A829289
DTXSID00200907
ZINC05138189
MFCD00068639
AKOS015897449
1-Mercapto-3-methyl-2-butene
3-Methyl-1-mercapto-2-butene
I09-0135
FT-0658210
3-methylbut-2-ene-1-thiol
3-Methyl-2-butene-1-thiol
3-methyl-2-buten-1-thiol
3-Methyl-but-2-ene-1-thiol
5287-45-6
3-Methyl-2-buten-1-thiol, Preparation Kit
2-Butene-1-thiol, 3-methyl-
MolPort-003-848-768
IUPAC name3-methylbut-2-ene-1-thiol
SMILESCC(=CCS)C
InchiInChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
FormulaC5H10S
PubChem ID146586
Molweight102.2
LogP2.09
Atoms16
Bonds15
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationThiols alkenes

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


4-sulfanylbenzonitrile

Compound Details

Synonymous names
4-mercaptobenzonitrile
4-Sulfanylbenzonitrile
4-Sulphanylbenzonitrile
MVPUXVBBHWUOFS-UHFFFAOYSA-N
p-cyanothiophenol
4-cyanobenzenethiol
4-Thiobenzonitrile
4-Cyanothiophenol
4-mercapto-benzonitrile
4-Sulfanylbenzonitrile #
AC1LBM1X
AC1Q7G9I
AC1Q4RG8
Benzonitrile,4-mercapto-
AMBZ0044
ACMC-209ior
Benzonitrile, 4-mercapto-
CTK4H7168
SCHEMBL487363
CS-D0524
AM806854
AK198723
OR017304
ZINC2564325
K-8187
KB-39436
SC-97487
DTXSID60342852
ANW-28489
MFCD00272354
DB-006852
TC-117234
AKOS000218115
FT-0600237
EN300-45156
36801-01-1
MolPort-003-824-560
IUPAC name4-sulfanylbenzonitrile
SMILESC1=CC(=CC=C1C#N)S
InchiInChI=1S/C7H5NS/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
FormulaC7H5NS
PubChem ID585058
Molweight135.18
LogP1.92
Atoms14
Bonds14
H-bond Acceptor1
H-bond Donor1
Chemical Classificationnitriles nitrogen compounds benzenoids thiols

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Magnatumn/aItalian geographical areas ( Piedmont)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


4-methyl-4-sulfanylpentan-2-one

Mass-Spectra

Compound Details

Synonymous names
QRNZMFDCKKEPSX-UHFFFAOYSA-N
AC1Q5CGD
AC1L3FEZ
U660
KSC490E2P
zlchem 201
ZLC0004
CTK3J0227
9524RG5ZQL
SCHEMBL869584
ACT05878
UNII-9524RG5ZQL
FCH835025
DTXSID8051839
OR106196
OR028226
ZINC5196459
K-5814
CHEBI:77856
AB1006026
CJ-12515
KB-39434
TRA0053417
MFCD00085208
4-Sulphanyl-4-methylpentan-2-one
LMFA12000335
C-55492
RT-004542
4-Mercapto-4-methylpentan-2-one
4-Mercapto-4-methyl-2-pentanone
4-Methyl-4-mercaptopentan-2-one
4-Methyl-4-sulfanyl-2-pentanone
4-methyl-4-sulfanylpentan-2-one
DB-006870
4-Sulfanyl-4-methylpentan-2-one
4-methyl-4-mercapto-2-pentanone
J-012835
4-Methyl-4-thiolpentan-2-one
AKOS006283682
S09-0079
FT-0600299
FT-0080852
4-methyl-4-mercaptopentan-2-one, AldrichCPR
4-Mercapto-4-methyl-pentan-2-one
4-Methyl-4-mercapto-pentan-2-one
2-Pentanone,4-mercapto-4-methyl-
4-methyl 4-mercaptopentan-2-one 1% solution
EINECS 243-386-8
2-Pentanone, 4-mercapto-4-methyl-
19872-52-7
MolPort-006-123-071
4-Mercapto-4-methylpentan-2-one; 4-mercapto-4-methyl-2-Pentanone
IUPAC name4-methyl-4-sulfanylpentan-2-one
SMILESCC(=O)CC(C)(C)S
InchiInChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
FormulaC6H12OS
PubChem ID88290
Molweight132.22
LogP1.27
Atoms20
Bonds19
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationKetones thiols

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Melanosporumn/an/a


4-methylpentane-1-thiol

Compound Details

Synonymous names
DOCWCRVSOQKFMI-UHFFFAOYSA-N
AC1LAVMU
4-Methyl-1-pentanethiol
4-methylpentane-1-thiol
SCHEMBL23091
CTK8J1304
NE32794
4-Methyl-1-pentanethiol #
DTXSID30334643
ZINC32154096
1-Pentanethiol, 4-methyl-
AKOS017504552
53897-50-0
MolPort-022-056-562
IUPAC name4-methylpentane-1-thiol
SMILESCC(C)CCCS
InchiInChI=1S/C6H14S/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
FormulaC6H14S
PubChem ID521471
Molweight118.24
LogP2.79
Atoms21
Bonds20
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationThiols

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


Ethanethiol

Mass-Spectra

Compound Details

Synonymous names
Ethylmercaptaan
ethylmercaptan
Ethylmerkaptan
Etilmercaptano
Aethylmercaptan
Mercaptoethane
Aethanethiol
ethanothiol
ethanthiol
Thioethanol
Ethaanthiol
Ethanethiol
Etantiolo
Thioethyl alcohol
Ethyl thioalcohol
Ethyl sulfhydrate
DNJIEGIFACGWOD-UHFFFAOYSA-N
Ethyl hydrosulfide
Thioethyl Group
ethyl-mercaptan
ETHYL MERCAPTAN
EtSH
Ethanethiol, analytical standard
ethane thiol
1-Mercaptoethane
QuadraPure® DET
Mercaptan C2
1-Ethylthiol
XL1
AC1L1MBI
Etilmercaptano [Italian]
Aethylmercaptan [German]
Ethylmercaptaan [Dutch]
C2H5SH
Aethanethiol [German]
Ethylmerkaptan [Czech]
Ethaanthiol [Dutch]
Etantiolo [Italian]
Ethanethiol, >=97%
ACMC-1BH8A
QuadraPure® Bis(ethyl mercaptan)
KSC224Q0L
Ethanethiol, 97%
Ethanethiol (ethyl mercaptan), analytical standard
UN2363
WLN: SH2
CTK1C4805
HSDB 814
E0036
RL04863
NSC93877
LTBB001434
M439R54A1D
OR344169
DTXSID9026394
UN 2363
OR000122
OR223100
OR357551
UNII-M439R54A1D
LPG ethyl mercaptan 1010
ETHYL, 2-MERCAPTO-
TRA0071753
LS-65753
SC-88053
ANW-13589
NSC 93877
NSC-93877
AN-23836
MFCD00004887
DB-004032
TR-024200
RTR-024200
AI3-26618
AKOS000120313
I09-1618
J-520442
FT-0625727
75-08-1
F0001-1889
Ethanethiol solution, 10 wt. % in propylene glycol
MCULE-5717309901
EINECS 200-837-3
32812-83-2
Ethyl mercaptan [UN2363] [Flammable liquid]
MolPort-001-608-909
811-51-8 (hydrochloride salt)
Ethyl mercaptan [UN2363] [Flammable liquid]
146587-EP2377849A2
InChI=1/C2H6S/c1-2-3/h3H,2H2,1H
811-50-7 (mercury(+2) salt)
QuadraPure(R) DET, 450-650 mum, extent of labeling: 1.0-2.0 mmol/g loading, macroporous
IUPAC nameethanethiol
SMILESCCS
InchiInChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
FormulaC2H6S
PubChem ID6343
Molweight62.13
LogP1.09
Atoms9
Bonds8
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationThiols sulfur compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for ethyl mercaptan is 4.53X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that ethyl mercaptan is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2.4 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 3.2 days(SRC). Ethyl mercaptan's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Ethyl mercaptan is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 529 mm Hg(3).
Literature: (1) Vitenberg AG et al; J Chromat 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) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY, NY: Hemisphere Pub Corp. 4 vol (1989)
Soil Adsorption
The Koc of ethyl mercaptan is estimated as 22(SRC), using a water solubility of 1.56X10+4 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ethyl mercaptan is expected to have very high mobility in soil.
Literature: (1) Wakita K et al; Chem Pharm Bull 34: 4463-81 (1986) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
529 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


1-sulfanylpropan-2-one

Compound Details

Synonymous names
acetonylmercaptan
Mercaptoacetone
USVCRBGYQRVTNK-UHFFFAOYSA-N
1-Sulfanylacetone
AC1LATSN
mercapto-2-propanone
YAZ3C89IVG
UNII-YAZ3C89IVG
1-sulfanylpropan-2-one
CTK1A4495
1-Mercapto-2-propanone
NE39219
OR035332
CHEBI:89835
DTXSID50179396
ZINC32151702
AKOS006274406
2-Propanone, 1-mercapto-
24653-75-6
MolPort-020-168-271
IUPAC name1-sulfanylpropan-2-one
SMILESCC(=O)CS
InchiInChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3
FormulaC3H6OS
PubChem ID520144
Molweight90.14
LogP0.33
Atoms11
Bonds10
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds ketones thiols

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Schizophyllum CommuneSchalchli et al. 2011
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Schizophyllum Communeno