Record Information
Version1.0
Creation date2010-04-08 22:05:36 UTC
Update date2018-01-23 18:55:59 UTC
Primary IDFDB002986
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl decanoate
DescriptionEthyl decanoate, also known as ethyl caprate or ethyl capric acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl decanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number110-38-3
Structure
Thumb
Synonyms
SynonymSource
Capric acid ethyl esterChEBI
Decanoic acid ethyl esterChEBI
Ethyl caprateChEBI
Caprate ethyl esterGenerator
Decanoate ethyl esterGenerator
Ethyl capric acidGenerator
Ethyl decanoic acidGenerator
Capric acid, ethyl esterHMDB
Decanoic acid, ethyl esterHMDB
Ethyl caprinateHMDB
Ethyl decylateHMDB
Ethyl ester OF decanoic acidHMDB
Ethyl N-decanoateHMDB
FEMA 2432HMDB
N-Capric acid ethyl esterHMDB
Ethyl decanoatedb_source
Ethyl ester of decanoic acidbiospider
Ethyl n-decanoatebiospider
N-capric acid ethyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0068 g/LALOGPS
logP5ALOGPS
logP4.09ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity59 m³·mol⁻¹ChemAxon
Polarizability25.7 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H24O2
IUPAC nameethyl decanoate
InChI IdentifierInChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3
InChI KeyRGXWDWUGBIJHDO-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCC(=O)OCC
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
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

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 71.95%; H 12.08%; O 15.97%DFC
Melting Point-20 oC
Boiling PointBp13 122-124°DFC
Experimental Water Solubility0.0159 mg/mL at 25 oCSUZUKI,T (1991)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.54 0.87DFC
Refractive Indexn20D 1.4260DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9200000000-ccb786480bd2de37f0dcJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0udi-1290000000-37975ad9cde087e040dfJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-7ac6d7b76bef37c40833JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9200000000-ccb786480bd2de37f0dcJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0udi-1290000000-37975ad9cde087e040dfJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-7ac6d7b76bef37c40833JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9600000000-5fe116b487c203d45d83JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1790000000-cd620c14b4c3c091d225JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-6910000000-a9e6d0864be8e38ef8f9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-535125f79d8c72b6d5c1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-1900000000-70ce00775c92ca4d0160JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-3900000000-ec1ba186e5d035a55365JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kbg-9400000000-02ea8fcb4cbc4786a674JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID7757
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8048
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30998
CRC / DFC (Dictionary of Food Compounds) IDHCQ58-J:CPS65-D
EAFUS ID1167
Dr. Duke IDDECANOIC-ACID-ETHYL-ESTER|ETHYL-DECANOATE|ETHYL-CAPRATE
BIGG IDNot Available
KNApSAcK IDC00035611
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID110-38-3
GoodScent IDrw1015411
SuperScent ID8048
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
grape
  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. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  3. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  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.
pear
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
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.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
brandy
  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).