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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:40:19 UTC
Update Date2022-03-07 02:52:47 UTC
HMDB IDHMDB0030998
Secondary Accession Numbers
  • HMDB30998
Metabolite Identification
Common 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.
Structure
Data?1563862068
Synonyms
ValueSource
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
Chemical FormulaC12H24O2
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
IUPAC Nameethyl decanoate
Traditional Nameethyl decanoate
CAS Registry Number110-38-3
SMILES
CCCCCCCCCC(=O)OCC
InChI Identifier
InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3
InChI KeyRGXWDWUGBIJHDO-UHFFFAOYSA-N
Chemical Taxonomy
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

Biological location

Source

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-20 °CNot Available
Boiling Point241.00 to 245.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.016 mg/mL at 25 °CNot Available
LogP4.861 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.09531661259
DarkChem[M-H]-149.0331661259
DeepCCS[M+H]+154.5130932474
DeepCCS[M-H]-150.83230932474
DeepCCS[M-2H]-188.71730932474
DeepCCS[M+Na]+164.04930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl decanoateCCCCCCCCCC(=O)OCC1616.7Standard polar33892256
Ethyl decanoateCCCCCCCCCC(=O)OCC1391.7Standard non polar33892256
Ethyl decanoateCCCCCCCCCC(=O)OCC1421.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl decanoate EI-B (Non-derivatized)splash10-000i-9200000000-ccb786480bd2de37f0dc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl decanoate CI-B (Non-derivatized)splash10-0udi-1290000000-37975ad9cde087e040df2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl decanoate EI-B (Non-derivatized)splash10-000l-9100000000-7ac6d7b76bef37c408332017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl decanoate EI-B (Non-derivatized)splash10-000i-9200000000-ccb786480bd2de37f0dc2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl decanoate CI-B (Non-derivatized)splash10-0udi-1290000000-37975ad9cde087e040df2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl decanoate EI-B (Non-derivatized)splash10-000l-9100000000-7ac6d7b76bef37c408332018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl decanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9600000000-5fe116b487c203d45d832016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl decanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl decanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl decanoate 10V, Positive-QTOFsplash10-0udi-1790000000-cd620c14b4c3c091d2252015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl decanoate 20V, Positive-QTOFsplash10-0a4j-6910000000-a9e6d0864be8e38ef8f92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl decanoate 40V, Positive-QTOFsplash10-052f-9100000000-535125f79d8c72b6d5c12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl decanoate 10V, Negative-QTOFsplash10-0f6t-1900000000-70ce00775c92ca4d01602015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl decanoate 20V, Negative-QTOFsplash10-0f6t-3900000000-ec1ba186e5d035a553652015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl decanoate 40V, Negative-QTOFsplash10-0kbg-9400000000-02ea8fcb4cbc4786a6742015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl decanoate 10V, Negative-QTOFsplash10-0udi-0900000000-cbe3fd2a47620f133a4d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl decanoate 20V, Negative-QTOFsplash10-0udr-0900000000-fc75ab591352f48151972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl decanoate 40V, Negative-QTOFsplash10-0006-9200000000-fee3c63ecd66d0262d8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl decanoate 10V, Positive-QTOFsplash10-0pb9-9310000000-5a84eeb918bb0ac53e202021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl decanoate 20V, Positive-QTOFsplash10-05fu-9000000000-9a372987e4fc25cab87b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl decanoate 40V, Positive-QTOFsplash10-052f-9000000000-ff04078737b4d27e35252021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002986
KNApSAcK IDC00035611
Chemspider ID7757
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl decanoate
METLIN IDNot Available
PubChem Compound8048
PDB IDNot Available
ChEBI ID87430
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015411
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.