Record Information
Version1.0
Creation Date2014-09-11 05:21:27 UTC
Update Date2016-11-09 01:09:14 UTC
Accession NumberCHEM003856
Identification
Common Name1-Hexanol
ClassSmall Molecule
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.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Food Toxin
  • Industrial/Workplace Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
Chemical Structure
Thumb
Synonyms
ValueSource
1-Hexyl alcoholChEBI
1-HydroxyhexaneChEBI
Caproic alcoholChEBI
HexanolChEBI
N-Hexyl alcoholChEBI
1-Hexanol, aluminum saltMeSH
N-HexanolMeSH
Alcohol C-6HMDB
Alcohol(C6)HMDB
AmylcarbinolHMDB
BHLHMDB
C6 AlcoholHMDB
Caproyl alcoholHMDB
Cyclohexan-1-olHMDB
CyclohexanolHMDB
Epal 6HMDB
Exxal 6HMDB
Fatty alcohol(C6)HMDB
HEXHMDB
HexahydrophenolHMDB
HexalinHMDB
Hexan-1-olHMDB
Hexanol-(1)HMDB
Hexanol-CMPDHMDB
Hexyl alcoholHMDB
Hexyl alcohol (natural)HMDB
Hexyl alcohol, activeHMDB
N-Hexan-1-olHMDB
N-HexenolHMDB
PentylcarbinolHMDB
1-HexanolMeSH
Chemical FormulaC6H14O
Average Molecular Mass102.175 g/mol
Monoisotopic Mass102.104 g/mol
CAS Registry Number111-27-3
IUPAC Namehexan-1-ol
Traditional Namehexanol
SMILESCCCCCCO
InChI IdentifierInChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChI KeyZSIAUFGUXNUGDI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginEndogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point-44.6 °C
Boiling Point136°C (276.8°F)
SolubilityNot Available
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 Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.34 m³·mol⁻¹ChemAxon
Polarizability13.27 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-029ae838da9e13a0e457Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-35926852ac4ed3ed0959Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-612a7e611628b904745fSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-9000000000-48f5c5da7cd09948311eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-df7ed15b6c10248ee93aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-65cf94afbc05ce616b62Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-f121c161f3815adad6e6Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-003fe1ca0e7fdfcbdd97Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-029ae838da9e13a0e457Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-35926852ac4ed3ed0959Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-612a7e611628b904745fSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-9000000000-48f5c5da7cd09948311eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-df7ed15b6c10248ee93aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-65cf94afbc05ce616b62Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-f121c161f3815adad6e6Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-003fe1ca0e7fdfcbdd97Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-118d12981b86ce381ebdSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-7090cf9145edfffd8de0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-000i-9000000000-34d8cf6a0a5f99d7b239Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-000l-9000000000-93a8e902c6f20d518e6eSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-0006-9000000000-817448b00815a05c099fSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-0006-9000000000-bb995d565d8efee48a53Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-0006-9000000000-9c2e3b526514227b5954Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-0006-9000000000-ddd13faf0a10185ac38fSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-0006-9000000000-29d21c96ea231fc20c2fSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-0006-9000000000-cb2eaacaf54e58c3408bSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-0006-9000000000-af41c3ef4b594956cc94Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-0006-9000000000-88cf8122694ad634e9baSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-0006-9000000000-05a459922ab22eb5a749Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 3V, positivesplash10-0006-9000000000-4dfbfb07af734375bb20Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-0006-9000000000-67f1d2fb3dcd71e1f02cSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-0006-9000000000-ac4cc1d63a02856aae86Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-0006-9000000000-ad4885a4e0e7c3ce30d1Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-0006-9000000000-46264fd40c3ba6acb30eSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-0006-9000000000-db820e796357d6b2dd1eSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-0006-9000000000-695b77a970e008201389Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-0006-9000000000-8b4cec3d369d30b0fe83Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-0006-9000000000-00882c5a71f3ac89f872Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-0006-9000000000-df3f313f6cf901b9b25bSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-0006-9000000000-ea330b0bdd832ab426cfSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-0006-9000000000-42749ebd8ebeaa0ebb5cSpectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-000f-9000000000-1ff1f3558a9db25d0067Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-000f-9000000000-6ac31d169cdb4a253db7Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-26ed9611cc7f575d818bSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0012971
FooDB IDFDB008072
Phenol Explorer IDNot Available
KNApSAcK IDC00000358
BiGG IDNot Available
BioCyc IDHEXANOL-CMPD
METLIN IDNot Available
PDB IDHE2
Wikipedia Link1-Hexanol
Chemspider ID7812
ChEBI ID87393
PubChem Compound ID8103
Kegg Compound IDC00854
YMDB IDYMDB01473
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSLink
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24508043
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24634069
3. Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77.
4. Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009
5. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
6. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
7. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
8. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
9. The lipid handbook with CD-ROM