Record Information
Version1.0
Creation date2010-04-08 22:09:54 UTC
Update date2019-11-26 03:05:48 UTC
Primary IDFDB011947
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl dodecanoate
DescriptionEthyl dodecanoate, also known as ethyl laurinate or laate ethyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Ethyl dodecanoate.
CAS Number106-33-2
Structure
Thumb
Synonyms
SynonymSource
Dodecanoic acid ethyl esterChEBI
Ethyl laurinateChEBI
Lauric acid ethyl esterChEBI
Dodecanoate ethyl esterGenerator
Ethyl laurinic acidGenerator
Laate ethyl esterGenerator
Laic acid ethyl esterGenerator
Ethyl dodecanoic acidGenerator
Dodecanoic acid, ethyl esterHMDB
Dodecanoic acid,ethyl esterHMDB
Ethyl dodecylateHMDB
Ethyl ester dodecanoic acidHMDB
Ethyl laurateHMDB
Ethyl N-dodecanoateHMDB
Ethyl N-dodecanoteHMDB
EthyllaurateHMDB
FEMA 2441HMDB
Lauric acid, ethyl esterHMDB
Lauric acid, ethyl ester (8ci)HMDB
Ethyl dodecanoatedb_source
Ethyl n-dodecanoatebiospider
Ethyl n-dodecanotebiospider
Lauric acid, ethyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.00079 g/LALOGPS
logP5.95ALOGPS
logP4.98ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.2 m³·mol⁻¹ChemAxon
Polarizability29.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H28O2
IUPAC nameethyl dodecanoate
InChI IdentifierInChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3
InChI KeyMMXKVMNBHPAILY-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCC(=O)OCC
Average Molecular Weight228.3709
Monoisotopic Molecular Weight228.20893014
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid 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 73.63%; H 12.36%; O 14.01%DFC
Melting Point-10 oC
Boiling PointBp25 163°DFC
Experimental Water SolubilityNot Available
Experimental logP5.71KROP,HB ET AL. (1997)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 0.86DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSEthyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-000l-9100000000-3c72f0ffdafbe522391eSpectrum
GC-MSEthyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9200000000-9c0b8381b214359f116bSpectrum
GC-MSEthyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9300000000-53980699cddfb543d2dbSpectrum
GC-MSEthyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-000l-9100000000-3c72f0ffdafbe522391eSpectrum
GC-MSEthyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9200000000-9c0b8381b214359f116bSpectrum
GC-MSEthyl dodecanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9300000000-53980699cddfb543d2dbSpectrum
Predicted GC-MSEthyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9700000000-e60d5951cdca399e94e1Spectrum
Predicted GC-MSEthyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-004i-0090000000-b9b9ec1ac8becda72ab0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1590000000-2d567432d2ca43be4a59Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0564-6920000000-54c134bdee53b5229698Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-36fccd37359860945ed9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-2790000000-523de103778fd01c8bb1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003s-5930000000-43a5c8836eb357352a42Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052e-9400000000-704561cf45a59278197eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0930000000-a29bb77cdf30a39f07faSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2910000000-69f6c916b66e68e802b6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-66f2c03d796a9bc2e8cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9770000000-61a5087486f983026b33Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-3f808f84f5607a846a1eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-de04c2beb589547f4641Spectrum
NMRNot Available
ChemSpider ID7512
ChEMBL IDCHEMBL3187842
KEGG Compound IDNot Available
Pubchem Compound ID7800
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33788
CRC / DFC (Dictionary of Food Compounds) IDCPX59-D:HBZ42-M
EAFUS ID1242
Dr. Duke IDDODECANOIC-ACID-ETHYL-ESTER|ETHYL-LAURATE|LAURIC-ACID-ETHYL-ESTER
BIGG IDNot Available
KNApSAcK IDC00035615
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID106-33-2
GoodScent IDrw1012431
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 / Bioactivities
DescriptorIDDefinitionReference
calcium antagonist48706 Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances.DUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
leaf
  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
sweet
  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.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
soapy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).