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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:54 UTC
Update Date2023-02-21 17:22:11 UTC
HMDB IDHMDB0032457
Secondary Accession Numbers
  • HMDB32457
Metabolite Identification
Common Name1-Pentanethiol
Description1-Pentanethiol, also known as amyl mercaptan or N-pentylmercaptan, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review a significant number of articles have been published on 1-Pentanethiol.
Structure
Thumb
Synonyms
Chemical FormulaC5H12S
Average Molecular Weight104.214
Monoisotopic Molecular Weight104.065971074
IUPAC Namepentane-1-thiol
Traditional Name1-pentanethiol
CAS Registry Number110-66-7
SMILES
CCCCCS
InChI Identifier
InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3
InChI KeyZRKMQKLGEQPLNS-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
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-75.7 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.16 mg/mL at 20 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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
FooDB IDFDB010034
KNApSAcK IDNot Available
Chemspider ID7776
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8067
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .