Record Information
Version1.0
Creation date2010-04-08 22:05:37 UTC
Update date2018-05-28 23:10:39 UTC
Primary IDFDB003011
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl dodecanoate
DescriptionFound in concord grape (Vitis labrusca), melon, pineapple, heated blackberry, red chilli (Capsicum frutescens) and other fruitsand is also present in cheeses, hop oil, white wine, spirits and other foodstuffs. Flavouring agent.
CAS Number111-82-0
Structure
Thumb
Synonyms
SynonymSource
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
Methyl dodecanoatedb_source
METHYL DODECANOATE, 99.8%biospider
Methyl n-dodecanoatebiospider
Uniphat A40biospider
Uniphat A40 IN 511biospider
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
Chemical FormulaC13H26O2
IUPAC namemethyl dodecanoate
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
Isomeric SMILESCCCCCCCCCCCC(=O)OC
Average Molecular Weight214.3443
Monoisotopic Molecular Weight214.193280076
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
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 72.85%; H 12.23%; O 14.93%DFC
Melting PointMp 5°DFC
Boiling PointBp15 141°DFC
Experimental Water SolubilityNot Available
Experimental logP5.41KROP,HB ET AL. (1997)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.87DFC
Refractive Indexn20D 1.4320DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9400000000-a268974f693054bd593fView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-1190000000-2afa3c71f96fe2e29678View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-d72b0ce9dd55c1ed1920View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-9000000000-723488a082665605b1e8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-a72fa480b862482b6e87View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9200000000-d7feee2adedcaba28d5fView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9400000000-a268974f693054bd593fView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9500000000-79251ab17e8ef1ea0ddaView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0api-9800000000-966ad6a8f684fa2bf188View 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
ChemSpider ID7847
ChEMBL IDCHEMBL1894365
KEGG Compound IDNot Available
Pubchem Compound ID8139
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31018
CRC / DFC (Dictionary of Food Compounds) IDCPX59-D:CPX60-X
EAFUS ID2382
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00035692
HET IDNot Available
Flavornet ID111-82-0
GoodScent IDrw1023441
SuperScent ID8139
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
fat
  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
coconut
  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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
soapy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. 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.
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  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