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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:04:03 UTC
Update Date2019-07-23 06:27:27 UTC
HMDB IDHMDB0038729
Secondary Accession Numbers
  • HMDB38729
Metabolite Identification
Common Name3-Methylbutyl octanoate
Description3-Methylbutyl octanoate, also known as isoamyl caprylate or isopentyl octanoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 3-Methylbutyl octanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563863247
Synonyms
ValueSource
Isoamyl caprylateChEBI
Isoamyl octanoateChEBI
Isopentyl octanoateChEBI
Octanoic acid isopentyl esterChEBI
Isoamyl caprylic acidGenerator
Isoamyl octanoic acidGenerator
Isopentyl octanoic acidGenerator
Octanoate isopentyl esterGenerator
3-Methylbutyl octanoic acidGenerator
FEMA 2080HMDB
Iso-amyl N-octanoateHMDB
Isoamyl octylateHMDB
Isopentyl alcohol, octanoateHMDB
Isopentyl octylateHMDB
N-Caprylic acid isoamyl esterHMDB
Octanoic acid, 3-methylbutyl esterHMDB
Octanoic acid, isoamyl esterHMDB
Octanoic acid, isopentyl esterHMDB
Chemical FormulaC13H26O2
Average Molecular Weight214.3443
Monoisotopic Molecular Weight214.193280076
IUPAC Name3-methylbutyl octanoate
Traditional Name3-methylbutyl octanoate
CAS Registry Number2035-99-6
SMILES
CCCCCCCC(=O)OCCC(C)C
InChI Identifier
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
InChI KeyXKWSWANXMRXDES-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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0054 g/LALOGPS
logP4.95ALOGPS
logP4.46ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity63.47 m³·mol⁻¹ChemAxon
Polarizability27.56 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)splash10-014i-0090000000-50c5d7b2b94014e2f073Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-2e391c2db5cea0812e66Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-6cbd60a7151403d7df2eSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0090000000-50c5d7b2b94014e2f073Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-2e391c2db5cea0812e66Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-6cbd60a7151403d7df2eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i1-9200000000-db754c1147f25ab9e974Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-6690000000-c9be7f6ab43e3d3a1172Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9300000000-c892a35e4c90ed17c08cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9000000000-fc24c4e0efd44f05df1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-3890000000-71abe12b0bab74131cbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-4910000000-ffc8e2e29f7585913e6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054p-9300000000-6543e46f8aa78111bfd1Spectrum
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 IDFDB018138
KNApSAcK IDNot Available
Chemspider ID15423
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16255
PDB IDNot Available
ChEBI ID87536
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.