Results for:
PubChem ID: 7848

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-
Microorganism:

Yes

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