1-BUTANETHIOL (CHEM004884)

Record Information
Version1.0
Creation Date2016-05-19 01:55:56 UTC
Update Date2026-08-22 15:33:09 UTC
Accession NumberCHEM004884
Identification
Common Name1-BUTANETHIOL
ClassSmall Molecule
Description
1-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
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC4H10S
Average Molecular Mass90.187 g/mol
Monoisotopic Mass90.050 g/mol
CAS Registry Number109-79-5
IUPAC Namebutane-1-thiol
Traditional Namebutanethiol
SMILESCCCCS
InChI IdentifierInChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
InChI KeyWQAQPCDUOCURKW-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031322
FooDB IDFDB003381
Phenol Explorer IDNot Available
KNApSAcK IDC00050484
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkButanethiol
Chemspider ID7721
ChEBI IDNot Available
PubChem Compound ID8012
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.