Record Information
Version1.0
Creation date2010-04-08 22:05:20 UTC
Update date2019-11-26 02:57:20 UTC
Primary IDFDB002338
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl tetradecanoate
DescriptionMethyl tetradecanoate, also known as myristate methyl ester or metholeneat 2495, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a significant number of articles have been published on Methyl tetradecanoate.
CAS Number124-10-7
Structure
Thumb
Synonyms
SynonymSource
Metholeneat 2495ChEBI
Methyl myristateChEBI
Methyl N-tetradecanoateChEBI
Myristic acid methyl esterChEBI
Myristic acid, methyl esterChEBI
Tetradecanoic acid, methyl esterChEBI
Uniphat a50ChEBI
Methyl myristic acidGenerator
Methyl N-tetradecanoic acidGenerator
Myristate methyl esterGenerator
Myristate, methyl esterGenerator
Tetradecanoate, methyl esterGenerator
Methyl tetradecanoic acidGenerator
Methyl myristylateHMDB
Myristic acid, methyl ester (8ci)HMDB
C14-MESMeSH
Tetradecanoic acid methyl esterMeSH
Tetradecanoic acid methyl ester sodium saltMeSH
Fatty acids, C10-16, Me estersbiospider
FEMA 2722db_source
METHYL MYRISTATE, 99.5%biospider
Methyl n-tetradecanoatebiospider
Methyl tetradecanoatedb_source
Myristic acid, methyl ester (8CI)biospider
Uniphat A50biospider
Predicted Properties
PropertyValueSource
Water Solubility0.00026 g/LALOGPS
logP6.38ALOGPS
logP5.51ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity72.65 m³·mol⁻¹ChemAxon
Polarizability32.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H30O2
IUPAC namemethyl tetradecanoate
InChI IdentifierInChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3
InChI KeyZAZKJZBWRNNLDS-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCC(=O)OC
Average Molecular Weight242.3975
Monoisotopic Molecular Weight242.224580204
Classification
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl 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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 74.33%; H 12.47%; O 13.20%DFC
Melting PointMp 18.5°DFC
Boiling PointBp7 155-157°DFC
Experimental Water SolubilityNot Available
Experimental logP6.41KROP,HB ET AL. (1997)
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
GC-MSMethyl tetradecanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9400000000-95707d1182507d9b4e91Spectrum
GC-MSMethyl tetradecanoate, non-derivatized, GC-MS Spectrumsplash10-00du-9100000000-573216c9953d23ac1952Spectrum
GC-MSMethyl tetradecanoate, non-derivatized, GC-MS Spectrumsplash10-0006-0090000000-28e5af8831e76511ab3dSpectrum
GC-MSMethyl tetradecanoate, non-derivatized, GC-MS Spectrumsplash10-00du-9000000000-50be8bc91afbbafe8222Spectrum
GC-MSMethyl tetradecanoate, non-derivatized, GC-MS Spectrumsplash10-00du-9000000000-5a629735a82f6a4f1e6eSpectrum
GC-MSMethyl tetradecanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9400000000-95707d1182507d9b4e91Spectrum
GC-MSMethyl tetradecanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9400000000-c44cc311aa043e945cbbSpectrum
Predicted GC-MSMethyl tetradecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0bt9-5910000000-42d2f396d093669008c5Spectrum
Predicted GC-MSMethyl tetradecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0190000000-b14a958e415f5278ac6bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0296-6950000000-011437c7ff9baa5dd023Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-e42404215091a937d3bbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-f784926a5a2fd44e3c87Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-1090000000-ac6d44b11fdabd2176e7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9320000000-166deb2cd0201187b838Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-0090000000-031c438a1a20401b2ca4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-1090000000-5cb83219d6ab9c24feccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adl-9320000000-1430a094d9a858f90e84Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-8590000000-2542399383db39a4c604Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9100000000-7650dcf3c42628720e39Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-20067eae5c7028cf15e5Spectrum
NMRNot Available
ChemSpider ID29024
ChEMBL IDCHEMBL207549
KEGG Compound IDNot Available
Pubchem Compound ID31284
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30469
CRC / DFC (Dictionary of Food Compounds) IDCPB50-O:CKL15-W
EAFUS ID2410
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID124-10-7
GoodScent IDrw1032781
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
Flavours
FlavorCitations
orris
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
petal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference