Record Information
Version1.0
Creation date2010-04-08 22:04:59 UTC
Update date2019-11-26 02:56:31 UTC
Primary IDFDB001482
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexacosan-1-ol
DescriptionHexacosan-1-ol, also known as 1-hexacosanol or hexacosyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, hexacosan-1-ol is considered to be a fatty alcohol lipid molecule. Hexacosan-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Hexacosan-1-ol can be synthesized from hexacosane. Hexacosan-1-ol can also be synthesized into 24-methylhexacosan-1-ol. Hexacosan-1-ol can be found in a number of food items such as brussel sprouts, broccoli, lemon grass, and lettuce, which makes hexacosan-1-ol a potential biomarker for the consumption of these food products. Hexacosan-1-ol is a saturated primary fatty alcohol with a carbon chain length of 26 that is a white waxy solid at room temperature. It is freely soluble in chloroform and insoluble in water. It occurs naturally in the epicuticular wax and plant cuticle of many plant species .
CAS Number506-52-5
Structure
Thumb
Synonyms
SynonymSource
1-HexacosanolChEBI
Ceryl alcoholChEBI
Cerylic alcoholChEBI
Hexacosyl alcoholChEBI
N-HexacosanolChEBI
1-Hexacosanol, aluminum (1:3) saltMeSH
Hexacosanolbiospider
N-hexacosanolbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.4e-05 g/LALOGPS
logP9.98ALOGPS
logP10.59ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity123.36 m³·mol⁻¹ChemAxon
Polarizability55.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC26H54O
IUPAC namehexacosan-1-ol
InChI IdentifierInChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3
InChI KeyIRHTZOCLLONTOC-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCO
Average Molecular Weight382.7064
Monoisotopic Molecular Weight382.41746635
Classification
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
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point80 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a5c-9100000000-3f275c82fbecc0e0fe33Spectrum
Predicted GC-MSHexacosan-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ugl-3950000000-f8487223a9e02f1306d3Spectrum
Predicted GC-MSHexacosan-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHexacosan-1-ol, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHexacosan-1-ol, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0009000000-ee72b4dc2fae4710e1dbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-3459000000-65c60736e8312a95097eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8974000000-24e242ace51ef2ea9063Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-940a79896b7afeb4b273Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-6d12e5d75892b24856f9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01oy-9558000000-a87d7616fd71e7661a6aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1009000000-0df197b3979c682df9deSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9005000000-1748db3a63daf2a50f3eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-4e753f033dbcb0d67981Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-8a5db6b60d7d7a5f4455Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-1dcf9924a037b3565202Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-3119000000-b06dca61bdc18538bb5aSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC08381
Pubchem Compound ID68171
Pubchem Substance IDNot Available
ChEBI ID28415
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDHEXACOSANOL|HEXACOSAN-1-OL|CERYL-ALCOHOL
BIGG IDNot Available
KNApSAcK IDC00001255
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.