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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:33:24 UTC
Update Date2023-02-21 17:29:30 UTC
HMDB IDHMDB0059859
Secondary Accession Numbers
  • HMDB59859
Metabolite Identification
Common Name(S)-3-Ethyl-4-methylpentanol
Description(S)-3-Ethyl-4-methylpentanol belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl) (S)-3-Ethyl-4-methylpentanol is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds comprising the primary alcohol functional group, with the general strucuture RCOH (R=alkyl, aryl).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC8H18O
Average Molecular Weight130.2279
Monoisotopic Molecular Weight130.135765198
IUPAC Name3-ethyl-4-methylpentan-1-ol
Traditional Name3-ethyl-4-methylpentan-1-ol
CAS Registry NumberNot Available
SMILES
CCC(CCO)C(C)C
InChI Identifier
InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3
InChI KeyRWIFVESHBHTZEM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound549664
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 ReferencesNot Available