3-Methylbutyl octanoate (YMDB01350)

Identification
YMDB IDYMDB01350
Name3-Methylbutyl octanoate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
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. Based on a literature review a small amount of articles have been published on 3-Methylbutyl octanoate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 1-heptanecarboxylate
  • caprylate
  • iso-Amyl n-octanoate
  • Isoamyl caprylate
  • Isoamyl octanoate
  • Isopentyl octanoate
  • n-caprylate
  • n-Caprylic acid isoamyl ester
  • n-octanoate
  • n-octoate
  • n-octylate
  • octanoic acid, ion(1-)
  • Octanoic acid, isoamyl ester
  • Octanoic acid, isopentyl ester
  • octylate
  • Octanoic acid isopentyl ester
  • Isoamyl caprylic acid
  • Isoamyl octanoic acid
  • Isopentyl octanoic acid
  • Octanoate isopentyl ester
  • 3-Methylbutyl octanoic acid
  • FEMA 2080
  • Isoamyl octylate
  • Isopentyl alcohol, octanoate
  • Isopentyl octylate
  • Octanoic acid, 3-methylbutyl ester
CAS number2035-99-6
WeightAverage: 214.3443
Monoisotopic: 214.193280076
InChI KeyXKWSWANXMRXDES-UHFFFAOYSA-N
InChIInChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
IUPAC Name3-methylbutyl octanoate
Traditional IUPAC Name3-methylbutyl octanoate
Chemical FormulaC13H26O2
SMILES[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations
  • extracellular
Organoleptic Properties
Flavour/OdourSource
CoconutFDB018138
FruityFDB018138
GreenFDB018138
OilyFDB018138
PineappleFDB018138
SoapyFDB018138
SweetFDB018138
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0090000000-50c5d7b2b94014e2f073JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-2e391c2db5cea0812e66JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-6cbd60a7151403d7df2eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0090000000-50c5d7b2b94014e2f073JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-2e391c2db5cea0812e66JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-6cbd60a7151403d7df2eJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i1-9200000000-db754c1147f25ab9e974JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-6690000000-c9be7f6ab43e3d3a1172JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9300000000-c892a35e4c90ed17c08cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9000000000-fc24c4e0efd44f05df1bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-3890000000-71abe12b0bab74131cbeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-4910000000-ffc8e2e29f7585913e6cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054p-9300000000-6543e46f8aa78111bfd1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01b9-9250000000-bca3c2122b247ef45d3cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-cca66c108263debda2b4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9000000000-6f52f45e34e3f751507aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1190000000-8e59ffdbee80417818a0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-3970000000-45814e00c2bdecadf126JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-8900000000-fde0407b7cf1c47f077cJSpectraViewer
References
References:
  • Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). "A new process for wine production by penetration of yeast in uncrushed frozen grapes." Appl Biochem Biotechnol 162:1109-1121.20151225
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID87536
HMDB IDHMDB0038729
Pubchem Compound ID16255
Kegg IDNot Available
ChemSpider ID15423
FOODB IDFDB018138
Wikipedia IDNot Available
BioCyc IDNot Available