Hexadecanoic acid, hexadecyl ester (CHEM012698)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:00:11 UTC
Update Date2016-10-28 10:02:03 UTC
Accession NumberCHEM012698
Identification
Common NameHexadecanoic acid, hexadecyl ester
ClassSmall Molecule
DescriptionA palmitate ester resulting from the formal condensation of palmitic acid with palmityl alcohol. It is used as a thickener and emollient in cosmetics.
Contaminant Sources
  • Cosmetic Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cetyl palmitateChEBI
Hexadecanoic acid, hexadecyl esterChEBI
Hexadecanyl hexadecanoateChEBI
N-Hexadecanyl palmitateChEBI
N-Hexadecyl hexadecanoateChEBI
Palmitic acid palmityl esterChEBI
Palmitic acid, cetyl esterChEBI
WE(16:0/16:0)ChEBI
Cetyl palmitic acidGenerator
Hexadecanoate, hexadecyl esterGenerator
Hexadecanyl hexadecanoic acidGenerator
N-Hexadecanyl palmitic acidGenerator
N-Hexadecyl hexadecanoic acidGenerator
Palmitate palmityl esterGenerator
Palmitate, cetyl esterGenerator
Ceryl palmitic acidGenerator
Palmitic acid, hexadecyl esterMeSH
Chemical FormulaC32H64O2
Average Molecular Mass480.862 g/mol
Monoisotopic Mass480.491 g/mol
CAS Registry Number540-10-3
IUPAC Namehexadecyl hexadecanoate
Traditional Namecetyl palmitate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
InChI KeyPXDJXZJSCPSGGI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentWax monoesters
Alternative Parents
Substituents
  • Wax monoester skeleton
  • Fatty alcohol ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.78ALOGPS
logP13.06ChemAxon
logS-7.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity150.94 m³·mol⁻¹ChemAxon
Polarizability68.26 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002r-2596300000-691afb409996dd5773b4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0061900000-9be36ebc410eb4d41e93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2491200000-7654c06b712bdf2b4ebfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-7980100000-db3b1816197e9e785b61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-0090700000-db22898f7d630bf8d144Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0090100000-29e068cc0e86af9e544fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-4090000000-09d6ba0ffdab806b4517Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-5030900000-d6806974e92b42b1c92cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c0u-9310300000-dd05c482caa426949b9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-b7ce2a8c1fe961ead498Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0020900000-ee09d2bfb5679cd645c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0080900000-95c12eb17e4f81aea86aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-1390000000-0c658bedfd5f1330cf67Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0249838
FooDB IDFDB005402
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-14317
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCetyl_palmitate
Chemspider ID10427
ChEBI ID75584
PubChem Compound IDNot Available
Kegg Compound IDC13821
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=2984172
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=4745521
3.