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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:19 UTC
Update Date2019-07-23 06:08:29 UTC
HMDB IDHMDB0031322
Secondary Accession Numbers
  • HMDB31322
Metabolite Identification
Common Name1-Butanethiol
Description1-Butanethiol is found in animal foods. 1-Butanethiol is a flavouring agent. 1-Butanethiol is present in beef, Cheshire cheese, raw chicken and cooked potatoe
Structure
Data?1563862109
Synonyms
ValueSource
1-Butyl mercaptanHMDB
1-ButylthiolHMDB
1-MercaptobutaneHMDB
Bear skunkHMDB
Butane-1-thiolHMDB
ButanethiolHMDB
Butyl mercaptanHMDB
Butyl thioalcoholHMDB
ButylthiolHMDB
FEMA 3478HMDB
Mercaptan C4HMDB
N-ButanethiolHMDB
N-Butyl mercaptanHMDB
N-Butyl mercaptan, 1,2-(14)C,2-(35) S-labeled CPDHMDB
N-Butyl mercaptan, 14C,1-(35)S-labeled CPDHMDB
N-Butyl mercaptan, 2-(14)C,2-(35)S-labeled CPDHMDB
N-Butyl mercaptan, ag(+1) saltHMDB
N-Butyl mercaptan, copper (+1) saltHMDB
N-Butyl mercaptan, geranium (+2) saltHMDB
N-Butyl mercaptan, lead (+2) saltHMDB
N-Butyl mercaptan, lithium saltHMDB
N-Butyl mercaptan, molybdenum (+3) saltHMDB
N-Butyl mercaptan, potassium saltHMDB
N-Butyl mercaptan, silver (+2) saltHMDB
N-Butyl mercaptan, sodium saltHMDB
N-Butyl mercaptan, tin (+2) saltHMDB
N-Butyl thioalcoholHMDB
N-ButylmercaptanHMDB
N-ButylthiolHMDB
N-C4H9SHHMDB
Normal butyl thioalcoholHMDB
Thiobutyl alcoholHMDB
Chemical FormulaC4H10S
Average Molecular Weight90.187
Monoisotopic Molecular Weight90.05032101
IUPAC Namebutane-1-thiol
Traditional Namebutanethiol
CAS Registry Number109-79-5
SMILES
CCCCS
InChI Identifier
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
InChI KeyWQAQPCDUOCURKW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-119 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.6 mg/mL at 20 °CNot Available
LogP2.28Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.06 g/LALOGPS
logP2.51ALOGPS
logP2.06ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-054o-9000000000-a6dc170a091918ad8ebdJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-054o-9000000000-a6dc170a091918ad8ebdJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-38925ee4986be533057aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-2c8931195c68fecc8111JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-8dd6c489c186d5933822JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-80366c7db7d0b5b47c95JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-d17a59485a19101bb39aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-74dda8912841aec47b87JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-531ef776f2658efbb595JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-054o-9000000000-82c51a7b87bcecf17695JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003381
KNApSAcK IDNot Available
Chemspider ID7721
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButanethiol
METLIN IDNot Available
PubChem Compound8012
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .