Results for:
PubChem ID: 8012

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
Microorganism:

Yes

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