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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:44:06 UTC
Update Date2019-07-23 06:31:44 UTC
HMDB IDHMDB0040195
Secondary Accession Numbers
  • HMDB40195
Metabolite Identification
Common NameEthyl octanoate
DescriptionEthyl octanoate, also known as ethyl caprylate or fema 2449, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl octanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563863504
Synonyms
ValueSource
Caprylic acid ethyl esterChEBI
Ethyl caprylateChEBI
Ethyl N-octanoateChEBI
Caprylate ethyl esterGenerator
Ethyl caprylic acidGenerator
Ethyl N-octanoic acidGenerator
Ethyl octanoic acidGenerator
Caprylic acid ethylesterHMDB
Ethyl ester octanoic acidHMDB
Ethyl octoateHMDB
Ethyl octylateHMDB
FEMA 2449HMDB
N-Caprylic acid ethyl esterHMDB
Octanoic acid ethyl ester (ethyl octanoate)HMDB
Octanoic acid, ethyl esterHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Nameethyl octanoate
Traditional Nameethyl octanoate
CAS Registry Number106-32-1
SMILES
CCCCCCCC(=O)OCC
InChI Identifier
InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
InChI KeyYYZUSRORWSJGET-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

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-43.1 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.07 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.081 g/LALOGPS
logP3.94ALOGPS
logP3.2ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.79 m³·mol⁻¹ChemAxon
Polarizability21.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-1900000000-95c74d7036b5a8476b30Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9200000000-8db5abfa0094ff1f7642Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0553-9100000000-317ca99bd3ea06f6d867Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-1900000000-95c74d7036b5a8476b30Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9200000000-8db5abfa0094ff1f7642Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0553-9100000000-317ca99bd3ea06f6d867Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002e-9100000000-0866832e236b5ee594d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-1d78b8efbbd825f2dbbdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05bk-9700000000-1b878ca6d2e6d08b3845Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-f64d719de500bd734389Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-1900000000-102b60231f0fecc5f403Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ba-5900000000-7b5bd9742762eb90554aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002e-9200000000-7ea4aa19396bbe2c11afSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019907
KNApSAcK IDC00035613
Chemspider ID7511
KEGG Compound IDC12292
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl octanoate
METLIN IDNot Available
PubChem Compound7799
PDB IDNot Available
ChEBI ID87426
Food Biomarker OntologyNot Available
VMH IDNot Available
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.