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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:27 UTC
Update Date2019-07-23 06:07:51 UTC
HMDB IDHMDB0031018
Secondary Accession Numbers
  • HMDB31018
Metabolite Identification
Common NameMethyl dodecanoate
DescriptionMethyl dodecanoate, also known as methyl laurinate or laate methyl ester, 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. Methyl dodecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Methyl dodecanoate is a potentially toxic compound.
Structure
Data?1563862071
Synonyms
ValueSource
Lauric acid methyl esterChEBI
Methyl dodecylateChEBI
Methyl laurinateChEBI
Methyl N-dodecanoateChEBI
Laate methyl esterGenerator
Laic acid methyl esterGenerator
Methyl dodecylic acidGenerator
Methyl laurinic acidGenerator
Methyl N-dodecanoic acidGenerator
Methyl dodecanoic acidGenerator
Dodecanoic acid, methyl esterHMDB
FEMA 2715HMDB
Lauric acid, methyl esterHMDB
Metholene 2296HMDB
METHYL dodecanoATE, 99.8%HMDB
Methyl laurateHMDB
Stepan C40HMDB
Uniphat a40HMDB
Uniphat a40 in 511HMDB
Lauric acid methyl ester, C14-labeledMeSH
Chemical FormulaC13H26O2
Average Molecular Weight214.3443
Monoisotopic Molecular Weight214.193280076
IUPAC Namemethyl dodecanoate
Traditional Namemethyl laurate
CAS Registry Number111-82-0
SMILES
CCCCCCCCCCCC(=O)OC
InChI Identifier
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3
InChI KeyUQDUPQYQJKYHQI-UHFFFAOYSA-N
Chemical Taxonomy
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

Biological role:

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP5.41Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP5.51ALOGPS
logP4.62ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.45 m³·mol⁻¹ChemAxon
Polarizability27.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9400000000-a268974f693054bd593fSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-1190000000-2afa3c71f96fe2e29678Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-d72b0ce9dd55c1ed1920Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-9000000000-723488a082665605b1e8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-a72fa480b862482b6e87Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9200000000-d7feee2adedcaba28d5fSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9400000000-a268974f693054bd593fSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9500000000-79251ab17e8ef1ea0ddaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0api-9800000000-966ad6a8f684fa2bf188Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0950000000-619e7a3a46fd746e66b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-067l-4920000000-a3b68cf4f1b1b4f5b0c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-c3362e68c6a55512b967Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0490000000-efbd4ed0f1a4bb1e2ba5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-2970000000-cff26ea2db7715311eadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9400000000-5a0984a5c6c1e9d9ff6eSpectrum
MSMass Spectrum (Electron Ionization)splash10-00dr-9100000000-cc17d214ab7028db044aSpectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003011
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8139
PDB IDNot Available
ChEBI ID87494
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.