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Record Information
Version1.0
Creation Date2014-09-11 05:19:01 UTC
Update Date2016-11-09 01:09:13 UTC
Accession NumberCHEM003802
Identification
Common NameMethyl dodecanoate
ClassSmall Molecule
DescriptionMethyl dodecanoate is found in alcoholic beverages. Methyl dodecanoate is found in concord grape (Vitis labrusca), melon, pineapple, heated blackberry, red chilli (Capsicum frutescens) and other fruits. Also present in cheeses, hop oil, white wine, spirits and other foodstuffs. Methyl dodecanoate is a flavouring agent. Methyl dodecanoate belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ester
  • Ether
  • Flavouring Agent
  • Food Additive
  • Food Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
  • Plant Toxin
Chemical Structure
Thumb
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 Mass214.344 g/mol
Monoisotopic Mass214.193 g/mol
CAS Registry Number111-82-0
IUPAC Namemethyl dodecanoate
Traditional Namemethyl laurate
SMILESCCCCCCCCCCCC(=O)OC
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point5 °C
Boiling PointNot Available
SolubilityNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MSsplash10-000i-9400000000-a268974f693054bd593fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0api-9800000000-966ad6a8f684fa2bf188View in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-014i-1190000000-2afa3c71f96fe2e29678View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00dl-9000000000-d72b0ce9dd55c1ed1920View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00dr-9000000000-723488a082665605b1e8View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00di-9100000000-a72fa480b862482b6e87View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00di-9200000000-d7feee2adedcaba28d5fView in MoNA
GC-MSGC-MS Spectrum - GC-MSsplash10-000i-9400000000-a268974f693054bd593fView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-000i-9500000000-79251ab17e8ef1ea0ddaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0950000000-619e7a3a46fd746e66b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-067l-4920000000-a3b68cf4f1b1b4f5b0c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-c3362e68c6a55512b967View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0490000000-efbd4ed0f1a4bb1e2ba5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-2970000000-cff26ea2db7715311eadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9400000000-5a0984a5c6c1e9d9ff6eView in MoNA
MSMass Spectrum (Electron Ionization)splash10-00dr-9100000000-cc17d214ab7028db044aView in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031018
FooDB IDFDB003011
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 ID87494
PubChem Compound ID8139
Kegg Compound IDNot Available
YMDB IDYMDB16047
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25964351