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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:27 UTC
Update Date2021-10-13 06:12:53 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. Based on a literature review a significant number of articles have been published on Methyl dodecanoate.
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

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point5 °CNot Available
Boiling Point148.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility0.88 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.41Not Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP10(5.51) g/LALOGPS
logP10(4.62) g/LChemAxon
logS10(-5.2) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+155.08131661259
DarkChem[M-H]-154.6831661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl dodecanoate GC-MS (Non-derivatized)splash10-000i-9400000000-a268974f693054bd593f2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl dodecanoate CI-B (Non-derivatized)splash10-014i-1190000000-2afa3c71f96fe2e296782017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl dodecanoate EI-B (Non-derivatized)splash10-00dl-9000000000-d72b0ce9dd55c1ed19202017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl dodecanoate EI-B (Non-derivatized)splash10-00dr-9000000000-723488a082665605b1e82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl dodecanoate EI-B (Non-derivatized)splash10-00di-9100000000-a72fa480b862482b6e872017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl dodecanoate EI-B (Non-derivatized)splash10-00di-9200000000-d7feee2adedcaba28d5f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl dodecanoate GC-MS (Non-derivatized)splash10-000i-9400000000-a268974f693054bd593f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl dodecanoate GC-EI-TOF (Non-derivatized)splash10-000i-9500000000-79251ab17e8ef1ea0dda2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl dodecanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0api-9800000000-966ad6a8f684fa2bf1882016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl dodecanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00dr-9100000000-cc17d214ab7028db044a2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl dodecanoate 10V, Positive-QTOFsplash10-0159-0950000000-619e7a3a46fd746e66b12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl dodecanoate 20V, Positive-QTOFsplash10-067l-4920000000-a3b68cf4f1b1b4f5b0c12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl dodecanoate 40V, Positive-QTOFsplash10-052f-9200000000-c3362e68c6a55512b9672016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl dodecanoate 10V, Negative-QTOFsplash10-03di-0490000000-efbd4ed0f1a4bb1e2ba52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl dodecanoate 20V, Negative-QTOFsplash10-03e9-2970000000-cff26ea2db7715311ead2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl dodecanoate 40V, Negative-QTOFsplash10-052f-9400000000-5a0984a5c6c1e9d9ff6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl dodecanoate 10V, Positive-QTOFsplash10-014i-9320000000-e2ce0dd2b4d50e2b56742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl dodecanoate 20V, Positive-QTOFsplash10-0aor-9000000000-d11fa53717d0a57cf4d82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl dodecanoate 40V, Positive-QTOFsplash10-052f-9000000000-d5ab91b6d9f9929d81012021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl dodecanoate 10V, Negative-QTOFsplash10-01q9-0960000000-3881021fcdd6ab24afa82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl dodecanoate 20V, Negative-QTOFsplash10-03e9-2790000000-fa37fdb9064bbf03faf12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl dodecanoate 40V, Negative-QTOFsplash10-0ab9-9300000000-ce8300ffcd4d894afa5a2021-09-25Wishart LabView Spectrum
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 IDC00035692
Chemspider ID7847
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 IDNot Available
Good Scents IDrw1023441
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.