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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:35:08 UTC
Update Date2023-02-21 17:29:34 UTC
HMDB IDHMDB0059889
Secondary Accession Numbers
  • HMDB59889
Metabolite Identification
Common NameIsohexanol
DescriptionIsohexanol, also known as 4-methylpentanol or isohexyl alcohol, 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). Isohexanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, isohexanol is considered to be a fatty alcohol lipid molecule. These are compounds comprising the primary alcohol functional group, with the general strucuture RCOH (R=alkyl, aryl).
Structure
Thumb
Synonyms
ValueSource
2-Methyl-5-pentanolChEBI
4-Methyl-1-pentanolChEBI
4-MethylpentanolChEBI
Iso-hexanolChEBI
Isohexyl alcoholChEBI
4-Methylpentan-1-olHMDB
IsohexanolChEBI
Chemical FormulaC6H14O
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
IUPAC Name4-methylpentan-1-ol
Traditional Name4-methyl-1-pentanol
CAS Registry NumberNot Available
SMILES
CC(C)CCCO
InChI Identifier
InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
InChI KeyPCWGTDULNUVNBN-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 Descriptors
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 LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11793
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Methylpentan-1-ol
METLIN IDNot Available
PubChem Compound12296
PDB IDNot Available
ChEBI ID63910
Food Biomarker OntologyNot Available
VMH IDM01014
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Gaspar R, Opperdoes FR, Preat V, Roland M: Drug targeting with polyalkylcyanoacrylate nanoparticles: in vitro activity of primaquine-loaded nanoparticles against intracellular Leishmania donovani. Ann Trop Med Parasitol. 1992 Feb;86(1):41-9. [PubMed:1616394 ]