Record Information
Version3.6
Creation Date2009-07-25 00:10:50 UTC
Update Date2013-02-09 00:29:36 UTC
HMDB IDHMDB12971
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Hexanol
Description1-Hexanol is an organic alcohol with a six carbon chain and a condensed structural formula of CH3(CH2)5OH. This colorless liquid is slightly soluble in water, but miscible with ether and ethanol. Two additional straight chain isomers of 1-hexanol exist, 2-hexanol and 3-hexanol, both of which differ by the location of the hydroxyl group. Many isomeric alcohols have the formula C6H13OH. 1-hexanol is believed to be a component of the odour of freshly mown grass. It is used in the perfume industry.
Structure
Thumb
Synonyms
  1. 1-Hexanol
  2. 1-Hexyl alcohol
  3. 1-Hydroxyhexane
  4. Alcohol C-6
  5. Alcohol(C6)
  6. Amylcarbinol
  7. BHL
  8. C6 alcohol
  9. Caproic alcohol
  10. Caproyl alcohol
  11. Cyclohexan-1-ol
  12. Cyclohexanol
  13. Epal 6
  14. Exxal 6
  15. Fatty alcohol(C6)
  16. HEX
  17. Hexahydrophenol
  18. Hexalin
  19. Hexan-1-ol
  20. Hexanol (van)
  21. Hexanol-(1)
  22. Hexanol-CMPD
  23. Hexyl alcohol
  24. Hexyl alcohol (natural)
  25. Hexyl alcohol, active
  26. N-Hexan-1-ol
  27. N-Hexanol
  28. N-Hexenol
  29. N-Hexyl alcohol
  30. Pentylcarbinol
Chemical FormulaC6H14O
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
IUPAC Namehexan-1-ol
Traditional IUPAC Name1-hexanol
CAS Registry Number111-27-3
SMILES
CCCCCCO
InChI Identifier
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChI KeyZSIAUFGUXNUGDI-UHFFFAOYSA-N
Chemical Taxonomy
KingdomOrganic Compounds
Super ClassLipids
ClassFatty Alcohols
Sub ClassN/A
Other Descriptors
  • Aliphatic Acyclic Compounds
  • Fatty alcohols(Lipidmaps)
  • a small molecule(Cyc)
Substituents
  • Primary Alcohol
Direct ParentFatty Alcohols
Ontology
StatusExpected and Not Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
Application
  • Nutrients
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-44.6 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.03HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
water solubility8.22 g/LALOGPS
logP2.03ALOGPS
logP1.69ChemAxon
logS-1.1ALOGPS
pKa (strongest acidic)16.84ChemAxon
pKa (strongest basic)-2ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area20.23ChemAxon
rotatable bond count4ChemAxon
refractivity31.34ChemAxon
polarizability13.27ChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB008072
KNApSAcK IDC00000358
Chemspider ID7812
KEGG Compound IDC00854
BioCyc IDCPD-883
BiGG IDNot Available
Wikipedia Link1-hexanol
NuGOwiki LinkHMDB12971
Metagene LinkHMDB12971
METLIN IDNot Available
PubChem Compound8103
PDB IDHE2
ChEBI ID113441
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Gene Name:
PON3
Uniprot ID:
Q15166
Gene Name:
PON1
Uniprot ID:
P27169
Gene Name:
PON2
Uniprot ID:
Q15165
Gene Name:
ACP2
Uniprot ID:
P11117
Gene Name:
ALPPL2
Uniprot ID:
P10696
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Gene Name:
SORD
Uniprot ID:
Q00796
Gene Name:
AKR1A1
Uniprot ID:
P14550
Gene Name:
ADH4
Uniprot ID:
P08319
Gene Name:
ADH1B
Uniprot ID:
P00325
Gene Name:
ADH1A
Uniprot ID:
P07327
Gene Name:
ADH6
Uniprot ID:
P28332
Gene Name:
GUSB
Uniprot ID:
P08236
Gene Name:
FUCA2
Uniprot ID:
Q9BTY2
Gene Name:
LRAT
Uniprot ID:
O95237
Gene Name:
FAR2
Uniprot ID:
Q96K12
Gene Name:
AWAT2
Uniprot ID:
Q6E213
26. Klotho
Gene Name:
KL
Uniprot ID:
Q9UEF7
Gene Name:
ACPT
Uniprot ID:
Q9BZG2
Gene Name:
CES5A
Uniprot ID:
Q6NT32
Gene Name:
ACPL2
Uniprot ID:
Q8TE99
Gene Name:
TP53I3
Uniprot ID:
Q53FA7