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Methyl nonanoate (YMDB01745)

Identification
YMDB IDYMDB01745
NameMethyl nonanoate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionMethyl nonanoate, also known as methyl pelargonate or 1-nonanecarboxylate, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a significant number of articles have been published on Methyl nonanoate.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
  • 1-nonanoate
  • 1-octanecarboxylate
  • Methyl ester nonanoic acid
  • Methyl n-nonanoate
  • Methyl nonylate
  • Methyl pelargonate
  • n-nonanoate
  • nonoate
  • nonylate
  • pelargate
  • pelargonate
  • Pelargonic acid methyl ester
  • pergonate
  • 1-Nonanecarboxylic acid
  • 1-Nonanecarboxylate
  • Methyl ester nonanoate
  • Methyl N-nonanoic acid
  • Methyl nonylic acid
  • Methyl pelargonic acid
  • Pelargonate methyl ester
  • Methyl nonanoic acid
  • FEMA 2724
  • Nonanoic acid methyl ester
  • Methyl nonanoic acid (ester)
CAS number1731-84-6
WeightAverage: 172.2646
Monoisotopic: 172.146329884
InChI KeyIJXHLVMUNBOGRR-UHFFFAOYSA-N
InChIInChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
IUPAC Namemethyl nonanoate
Traditional IUPAC Namemethyl nonanoate (ester)
Chemical FormulaC10H20O2
SMILESCCCCCCCCC(=O)OC
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl 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
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water Solubility0.0229 mg/mL at 25 oC [WASIK,SP et al. (1981)]PhysProp
LogP4.32 [TEWARI,YB ET AL. (1982)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.046 g/LALOGPS
logP3.96ALOGPS
logP3.29ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.65 m³·mol⁻¹ChemAxon
Polarizability21.67 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
CoconutFDB003305
FruityFDB003305
PearFDB003305
SweetFDB003305
TropicalFDB003305
WaxyFDB003305
WineFDB003305
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 - GC-MS (Non-derivatized)splash10-000i-9300000000-0fea4fadc7a2a00ae423JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9100000000-854ee48fef9dd1f130aeJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-6b14d9620e385334bcceJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9300000000-0fea4fadc7a2a00ae423JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9500000000-7cc501def8f3d350c53aJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9200000000-878e9f6c148c07e64d0eJSpectraViewer
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, Positivesplash10-00dl-1900000000-4402070c218e203615a8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dm-7900000000-61dc588adbedf610479bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-69fc25e19392a49acb15JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-ef495fa573b5ca29865cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-1900000000-7cc4c16cfe631ca68cc5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-bf5aff0797e95e3fefddJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fu-9400000000-d9554b08e567c7b7aaeaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-fb16125acbf705be93f3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-0f2dc3cf27b3d6ff19dfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-a368ddab2a736ce31cd5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-77df2e772271e6b945dbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-f52e1747abcd8a716bd5JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID32361
HMDB IDHMDB0031264
Pubchem Compound ID8050
Kegg IDNot Available
ChemSpider ID14846
FOODB IDFDB003305
Wikipedia IDNot Available
BioCyc IDNot Available