Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2019-11-27 17:09:15 UTC
Primary IDFDB003381
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Butanethiol
Description1-Butanethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1-Butanethiol is a very weakly acidic compound (based on its pKa). 1-Butanethiol is a coffee, egg, and garlic tasting compound. 1-Butanethiol has been detected, but not quantified in, milk and milk products and potato. This could make 1-butanethiol a potential biomarker for the consumption of these foods.
CAS Number109-79-5
Structure
Thumb
Synonyms
SynonymSource
1-Butyl mercaptanHMDB
1-ButylthiolHMDB
1-MercaptobutaneHMDB
Bear skunkHMDB
Butane-1-thiolHMDB
ButanethiolHMDB, MeSH
Butyl mercaptanHMDB
Butyl thioalcoholHMDB
ButylthiolHMDB
FEMA 3478HMDB
Mercaptan C4HMDB
N-ButanethiolHMDB
N-Butyl mercaptanHMDB, MeSH
N-Butyl mercaptan, 1,2-(14)C,2-(35) S-labeled CPDHMDB, MeSH
N-Butyl mercaptan, 14C,1-(35)S-labeled CPDHMDB, MeSH
N-Butyl mercaptan, 2-(14)C,2-(35)S-labeled CPDHMDB, MeSH
N-Butyl mercaptan, ag(+1) saltHMDB, MeSH
N-Butyl mercaptan, copper (+1) saltHMDB, MeSH
N-Butyl mercaptan, geranium (+2) saltHMDB, MeSH
N-Butyl mercaptan, lead (+2) saltHMDB, MeSH
N-Butyl mercaptan, lithium saltHMDB, MeSH
N-Butyl mercaptan, molybdenum (+3) saltHMDB, MeSH
N-Butyl mercaptan, potassium saltHMDB, MeSH
N-Butyl mercaptan, silver (+2) saltHMDB, MeSH
N-Butyl mercaptan, sodium saltHMDB, MeSH
N-Butyl mercaptan, tin (+2) saltHMDB, MeSH
N-Butyl thioalcoholHMDB
N-ButylmercaptanHMDB
N-ButylthiolHMDB
N-C4H9SHHMDB
Normal butyl thioalcoholHMDB
Thiobutyl alcoholHMDB
Hexyl butyric acidGenerator
1-Hexyl butyrateHMDB
Butanoic acid, hexyl esterHMDB
Butyric acid, hexyl esterHMDB
Hexyl butanoateHMDB
N-Hexyl butanoateHMDB
N-Hexyl butyrateHMDB
N-Hexyl N-butanoateHMDB
N-Hexyl N-butyrateHMDB
Isopropyl phenylacetic acidGenerator
1-Methylethyl benzeneacetateHMDB
Acetic acid, phenyl-, isopropyl esterHMDB
Benzeneacetic acid 1-methylethyl esterHMDB
Benzeneacetic acid, 1-methylethyl esterHMDB
FEMA 2956HMDB
Isopropyl alpha-toluateHMDB
Phenylacetic acid, isopropyl esterHMDB
[OH(OH)]ChEBI
Dihydrogen dioxideChEBI
H2O2ChEBI
HOOHChEBI
OxydolChEBI
PerhydrolChEBI
OxyfullKEGG
Adeka super elHMDB
AlboneHMDB
Albone 35HMDB
Albone DSHMDB
Anti-keim 50HMDB
AsepticperHMDB
BaquashockHMDB
CIXHMDB
Clarigel goldHMDB
Crestal whitestripsHMDB
CrystacideHMDB
DentaseptHMDB
Deslime LPHMDB
HioxylHMDB
HipoxHMDB
HybriteHMDB
Hydrogen dioxideHMDB
InhibineHMDB
Lase peroxideHMDB
Lensan aHMDB
Magic bleachingHMDB
MetrokurHMDB
MiraseptHMDB
Nite white excel 2HMDB
Odosat DHMDB
Opalescence xtraHMDB
OxigenalHMDB
OxyseptHMDB
Oxysept IHMDB
PegasylHMDB
PeroneHMDB
PeroxaanHMDB
PeroxcleanHMDB
Quasar briteHMDB
Select bleachHMDB
SuperoxolHMDB
T-StuffHMDB
Whiteness HPHMDB
WhitespeedHMDB
Xtra whiteHMDB
Hydrogen peroxide (H2O2)HMDB
HydroperoxideHMDB
Peroxide, hydrogenHMDB
1-butylthiolbiospider
butane-1-thiolbiospider
N-butanethiolbiospider
N-butyl mercaptanbiospider
n-butyl mercaptan, 1,2-(14)C,2-(35) S-labeled cpdbiospider
n-butyl mercaptan, 14C,1-(35)S-labeled cpdbiospider
n-butyl mercaptan, 2-(14)C,2-(35)s-labeled cpdbiospider
n-butyl mercaptan, Ag(+1) saltbiospider
n-butyl mercaptan, copper (+1) saltbiospider
n-butyl mercaptan, geranium (+2) saltbiospider
n-butyl mercaptan, lead (+2) saltbiospider
N-butyl mercaptan, lithium saltbiospider
n-butyl mercaptan, molybdenum (+3) saltbiospider
N-butyl mercaptan, potassium saltbiospider
n-butyl mercaptan, silver (+2) saltbiospider
N-butyl mercaptan, sodium saltbiospider
n-butyl mercaptan, tin (+2) saltbiospider
N-butyl thioalcoholbiospider
N-butylmercaptanbiospider
N-butylthiolbiospider
n-C4H9SHbiospider
Predicted Properties
PropertyValueSource
Water Solubility3.06 g/LALOGPS
logP2.51ALOGPS
logP2.06ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.16 m³·mol⁻¹ChemAxon
Polarizability11.27 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H10S
IUPAC namebutane-1-thiol
InChI IdentifierInChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
InChI KeyWQAQPCDUOCURKW-UHFFFAOYSA-N
Isomeric SMILESCCCCS
Average Molecular Weight90.187
Monoisotopic Molecular Weight90.05032101
Classification
Description belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.27%; H 11.18%; S 35.55%DFC
Melting PointFp -119°DFC
Boiling PointBp 98-100°DFC
Experimental Water Solubility0.597 mg/mL at 20 oCRIDDICK,JA et al. (1986)
Experimental logP2.28HANSCH,C ET AL. (1995)
Experimental pKa10.8
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 0.84DFC
Refractive Indexn25D 1.4403DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-054o-9000000000-a6dc170a091918ad8ebdView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-054o-9000000000-a6dc170a091918ad8ebdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-38925ee4986be533057aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-2c8931195c68fecc8111View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-8dd6c489c186d5933822View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-80366c7db7d0b5b47c95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-d17a59485a19101bb39aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-74dda8912841aec47b87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-531ef776f2658efbb595View in MoNA
MSMass Spectrum (Electron Ionization)splash10-054o-9000000000-82c51a7b87bcecf17695View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7721
ChEMBL IDCHEMBL3188256
KEGG Compound IDNot Available
Pubchem Compound ID8012
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31322
CRC / DFC (Dictionary of Food Compounds) IDCXC15-Q:CXC15-Q
EAFUS ID380
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007541
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
egg
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference