Record Information
Version1.0
Creation Date2016-05-19 03:45:07 UTC
Update Date2016-11-09 01:14:27 UTC
Accession NumberCHEM011810
Identification
Common NameTetradecanoic acid, tetradecyl ester
ClassSmall Molecule
DescriptionA tetradecanoate ester (myristate ester) resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the hydroxy group of tetradecan-1-ol (myristyl alcohol). Used as an emollient.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
14:0-14:0AlcChEBI
Ceraphyl 424ChEBI
Cetiol MMChEBI
Crodamol MMChEBI
Cyclochem MMChEBI
Liponate MMChEBI
Myristyl myristateChEBI
Myristyl tetradecanoateChEBI
Tetradecanyl tetradecanoateChEBI
Tetradecyl myristateChEBI
Liponic acid MMGenerator
Myristyl myristic acidGenerator
Myristyl tetradecanoic acidGenerator
Tetradecanyl tetradecanoic acidGenerator
Tetradecyl myristic acidGenerator
Tetradecyl tetradecanoic acidGenerator
Chemical FormulaC28H56O2
Average Molecular Mass424.754 g/mol
Monoisotopic Mass424.428 g/mol
CAS Registry Number3234-85-3
IUPAC Nametetradecyl tetradecanoate
Traditional Namemyristyl myristate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
InChI IdentifierInChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3
InChI KeyDZKXJUASMGQEMA-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 Solubility1.2e-05 g/LALOGPS
logP10.38ALOGPS
logP11.28ChemAxon
logS-7.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity132.53 m³·mol⁻¹ChemAxon
Polarizability59.74 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0441900000-6f0f9956e47923f25b26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2931100000-ebb8774b4a2234b10e59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r5-6920000000-be2b152706997c883521Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05fr-0190800000-b90f1a3c1252d2b0c273Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0190100000-2d298cd6550ab3a40e1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-8790000000-82232e73dadb305cf0f1Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID138721
PubChem Compound ID18605
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20195781
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20552985
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23112831
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24675043
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25860691
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=28096191
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=28334689