Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:10:01 UTC
Update Date2023-02-21 17:28:44 UTC
HMDB IDHMDB0041477
Secondary Accession Numbers
  • HMDB41477
Metabolite Identification
Common Name2-Ethyl-1-hexanethiol
Description2-Ethyl-1-hexanethiol 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 very few articles have been published on 2-Ethyl-1-hexanethiol.
Structure
Thumb
Synonyms
ValueSource
2-(Mercaptomethyl)heptaneHMDB
2-Ethylhexane-1-thiolHMDB
2-EthylhexanethiolHMDB
2-EthylhexylmercaptanHMDB
FEMA 3833HMDB
Chemical FormulaC8H18S
Average Molecular Weight146.294
Monoisotopic Molecular Weight146.112921266
IUPAC Name2-ethylhexane-1-thiol
Traditional Name2-ethylhexane-1-thiol
CAS Registry Number7341-17-5
SMILES
CCCCC(CC)CS
InChI Identifier
InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
InChI KeyUCJMHYXRQZYNNL-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 effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point-40.00 to -39.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point178.00 to 182.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility22.93 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.343 (est)The Good Scents Company Information System
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 IDFDB021438
KNApSAcK IDNot Available
Chemspider ID99613
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound110968
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1443951
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .