Showing metabocard for 1-Hexadecanol (BMDB0003424)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:04:33 UTC
Update Date2020-05-11 20:03:08 UTC
BMDB IDBMDB0003424
Secondary Accession Numbers
  • BMDB03424
Metabolite Identification
Common Name1-Hexadecanol
Description1-Hexadecanol, also known as cetyl alcohol or cetanol, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, 1-hexadecanol is considered to be a fatty alcohol lipid molecule. 1-Hexadecanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Hexadecanol is a potentially toxic compound.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-CetanolChEBI
1-Hexadecyl alcoholChEBI
16-HexadecanolChEBI
CetanolChEBI
Cetyl alcoholChEBI
CetylalkoholChEBI
HexadecanolChEBI
N-1-HexadecanolChEBI
N-Hexadecyl alcoholChEBI
Palmityl alcoholChEBI
1-Hexadecyl alcHMDB
1-HexanedecanolHMDB
1-HydroxyhexadecaneHMDB
AdolHMDB
Adol 52HMDB
Adol 52 NFHMDB
Adol 52nfHMDB
Adol 54HMDB
Alcohol C-16HMDB
Aldol 54HMDB
Alfol 16HMDB
Atalco CHMDB
C16 AlcoholHMDB
Cachalot C-50HMDB
Cachalot C-50 NFHMDB
Cachalot C-51HMDB
Cachalot C-52HMDB
Ceraphyl icaHMDB
CetaffineHMDB
CetalHMDB
Cetalol caHMDB
Cetostearyl alcoholHMDB
Cetyl alcohol NFHMDB
Cetylic alcoholHMDB
CetylolHMDB
Crodacol CHMDB
Crodacol C70HMDB
Crodacol C95NFHMDB
Crodacol-casHMDB
Crodacol-catHMDB
Cyclal cetyl alcoholHMDB
Dehydag wax 16HMDB
Dytol F-11HMDB
Elfacos CHMDB
Epal 16nfHMDB
EthalHMDB
EtholHMDB
Eutanol g16HMDB
Exxal 16HMDB
Fancol caHMDB
Fatty alcoholHMDB
Hexadecan-1-olHMDB
Hexadecanol NFHMDB
Hexadecyl alcoholHMDB
HyfatolHMDB
Hyfatol 16HMDB
Isocetyl alcoholHMDB
IsohexadecanolHMDB
Isohexadecyl alcoholHMDB
Lanette 16HMDB
Lanol CHMDB
Lipocol CHMDB
Lorol 24HMDB
Lorol C16HMDB
LorolL 24HMDB
Loxanol KHMDB
Loxanol K extraHMDB
Loxanwachs SKHMDB
Loxiol VPG 1743HMDB
Michel xo-150-16HMDB
Myristyl alcoholHMDB
N-Cetyl alcoholHMDB
N-Hexadecan-1-olHMDB
N-HexadecanolHMDB
Normal primary hexadecyl alcoholHMDB
Philcohol 1600HMDB
Product 308HMDB
Rita caHMDB
Siponol CCHMDB
Siponol wax-aHMDB
SSDHMDB
SSD RPHMDB
Cetyl alcohol, 14C-labeledHMDB
Cetyl alcohol, aluminum saltHMDB
1-HexadecanolChEBI
Chemical FormulaC16H34O
Average Molecular Weight242.4406
Monoisotopic Molecular Weight242.26096571
IUPAC Namehexadecan-1-ol
Traditional Namecetyl alcohol
CAS Registry Number36653-82-4
SMILES
CCCCCCCCCCCCCCCCO
InChI Identifier
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
InChI KeyBXWNKGSJHAJOGX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point49.3 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.34e-05 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.17ALOGPS
logP6.14ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity77.35 m³·mol⁻¹ChemAxon
Polarizability34.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Fibroblasts
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FibroblastsExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0003424
DrugBank IDDB09494
Phenol Explorer Compound IDNot Available
FooDB IDFDB003051
KNApSAcK IDNot Available
Chemspider ID2581
KEGG Compound IDC00823
BioCyc IDCPD-348
BiGG IDNot Available
Wikipedia LinkCetyl_Alcohol
METLIN ID6927
PubChem Compound2682
PDB IDNot Available
ChEBI ID16125
References
Synthesis ReferenceMihalovici, Ar.; Bors, G. Preparation of cetyl alcohol. Curierul Farmaceutic (1938), 8(No. 6), 1-9.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available