Butyl octanoate (YMDB01345)

Identification
YMDB IDYMDB01345
NameButyl octanoate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionButyl octanoate, also known as butyl caprylate, 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 very few articles have been published on Butyl octanoate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 1-heptanecarboxylate
  • Butyl caprylate
  • caprylate
  • Caprylic acid n-butyl ester
  • n-Butyl n-octanoate
  • n-Butyl octanoate
  • n-Butylcaprylate
  • n-caprylate
  • n-Caprylic acid n-butyl ester
  • n-octanoate
  • n-octoate
  • n-octylate
  • Octanoic acid, butyl ester
  • octanoic acid, ion(1-)
  • octylate
  • Butyl caprylic acid
  • N-Butyl octanoic acid
  • N-Butylcaprylic acid
  • Butyl octanoic acid
  • Butyl caproate
CAS number589-75-3
WeightAverage: 200.3178
Monoisotopic: 200.177630012
InChI KeyPSXNDMJWRZYVTM-UHFFFAOYSA-N
InChIInChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3
IUPAC Namebutyl octanoate
Traditional IUPAC Namebutyl octanoate
Chemical FormulaC12H24O2
SMILES[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([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
StateLiquid
Charge0
Melting point-42.9 °C
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP4.73ALOGPS
logP4.17ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.92 m³·mol⁻¹ChemAxon
Polarizability25.66 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
ButterFDB029730
DankFDB029730
EtherFDB029730
FruitFDB029730
HerbalFDB029730
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056s-9500000000-5e2fd4ef970d4bd314f0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2590000000-578d63e4c6398a51559aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9510000000-9d7e15b5cb386525493cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-b84509a48df59ebf1de4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-1900000000-ad273cd70003ae890416JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002g-3900000000-711fd3d2d876ee0f4195JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054p-9300000000-ab0a57b29ebb11ba02d8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zi0-9330000000-36b6ce1db4864bc00031JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-42cc06b9fc7210ad4266JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-646004a2c1c87d800e1fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3900000000-a44411703d1a6a2e44b4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-1900000000-76070688ce2993562aacJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-9400000000-7c3a1583155abfc25366JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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 ID87380
HMDB IDHMDB0303890
Pubchem Compound ID11517
Kegg IDNot Available
ChemSpider ID11033
FOODB IDFDB029730
Wikipedia IDNot Available
BioCyc IDNot Available