Nonanoic acid (YMDB01761)

Identification
YMDB IDYMDB01761
NameNonanoic acid
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionPelargonic acid, also known as nonanoate or pelargon, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Pelargonic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Pelargonic acid is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 1-nonanoate
  • 1-nonanoic acid
  • 1-Octanecarboxylate
  • 1-Octanecarboxylic acid
  • 8-Amino-7-oxononanoate
  • 8-Amino-7-oxononanoic acid
  • Cirrasol 185a
  • Hexacid C-9
  • n-Nonanoate
  • n-Nonanoic acid
  • n-Nonoate
  • n-Nonoic acid
  • n-Nonylate
  • n-Nonylic acid
  • n-Pelargonate
  • n-Pelargonic acid
  • Nonanoate
  • Nonanoic acid
  • Nonanoic acid vanillylamide
  • Nonansaeure
  • Nonivamide
  • Nonoate
  • Nonoic acid
  • Nonylate
  • Nonylic acid
  • Pelargate
  • Pelargic acid
  • Pelargon
  • Pelargonate
  • Pelargonic acid
  • Pelargonsaeure
  • Pergonate
  • Pergonic acid
  • CH3-[CH2]7-COOH
  • Emery 1202
  • Emery'S L-114
  • Emfac 1202
  • Pelargonic acid, calcium salt
  • Potassium nonanoate
  • Pelargonic acid, cadmium salt
  • Pelargonic acid, sodium salt
  • Pelargonic acid, zinc salt
  • Pelargonic acid, aluminum salt
  • Pelargonic acid, potassium salt
  • FA(9:0)
CAS number112-05-0
WeightAverage: 158.238
Monoisotopic: 158.13067982
InChI KeyFBUKVWPVBMHYJY-UHFFFAOYSA-N
InChIInChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
IUPAC Namenonanoic acid
Traditional IUPAC Namenonanoic acid
Chemical FormulaC9H18O2
SMILESCCCCCCCCC(O)=O
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • 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 point12.3 °C
Experimental Properties
PropertyValueReference
Water Solubility0.284 mg/mL at 20 oC [RIDDICK,JA et al. (1986)]PhysProp
LogP3.42 [SANGSTER (1993)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP3.47ALOGPS
logP3.14ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)5.23ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity44.88 m³·mol⁻¹ChemAxon
Polarizability19.49 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
CheeseFDB003306
Cultured dairyFDB003306
DirtyFDB003306
FatFDB003306
GreenFDB003306
WaxyFDB003306
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-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-014i-0910000000-29827f2f9240f991b625JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-014i-2920000000-8730f6690cd20a58fcfcJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-9200000000-0842bd1d3fcea3f9f005JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-08ml-9000000000-f9b45b786372be8b75d6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-0930000000-30578d3edfa20cedf0e8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-014i-0910000000-29827f2f9240f991b625JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-2920000000-8730f6690cd20a58fcfcJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-014i-0910000000-2e292fa3a6e414ce582aJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-059f-9100000000-aaba2a9436e55f8d4c46JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-06du-9200000000-bffc58a95ef321200ab9JSpectraViewer
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 GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0k9l-9400000000-fb4f24d4e9b0b4685763JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9000000000-a3d26c56923a3cdddf9cJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-a6e0c758ef2e822a5d73JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positivesplash10-03di-9200000000-0842bd1d3fcea3f9f005JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-08ml-9000000000-141c2435131c4b235390JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-0a4i-0900000000-2ea046a2e7b029c3cd81JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-0a4i-0900000000-1efff6d47779ec04f434JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-0a4i-6900000000-bcf3e35c2fbd86e670f0JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-056r-9000000000-9c72ae1d7f8e978ec7f8JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-004i-9000000000-c052a9b360e11f6a6eb9JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-0900000000-2ea046a2e7b029c3cd81JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-0900000000-1efff6d47779ec04f434JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-6900000000-bcf3e35c2fbd86e670f0JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-056r-9000000000-9c72ae1d7f8e978ec7f8JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-c052a9b360e11f6a6eb9JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , negativesplash10-0a4i-0900000000-b56762cc671f243abe6fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-014r-9000000000-ae54c10a9e1b7264831eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-052r-9500000000-65dcbde71c36004a3676JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-8ddcc5d65e84f9048b88JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-2b95d53127d2c88c6b0cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r6-6900000000-e3f666b3dcf9b3b1c2feJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-8432ab96716adadb8d13JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-32f3915adea9c27b0b74JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bti-1900000000-2ffdf4f1d36a54e86be1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-647e33e0c7198b77f78bJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-08ml-9000000000-e02b73fd7a397aa0b40bJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableJSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID29019
HMDB IDHMDB00847
Pubchem Compound ID8158
Kegg IDC01092
ChemSpider ID7866
FOODB IDFDB003306
Wikipedia IDNonanoic_acid
BioCyc IDNot Available