You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Yeast Metabolome Database.
Identification
YMDB IDYMDB01705
NameHeptanoic acid
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionHeptanoic acid, also known as enanthic acid or heptylic acid, 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. Heptanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Heptanoic acid is a potentially toxic compound.
Structure
Thumb
Synonyms
  • 1-heptanoic acid
  • 1-Hexanecarboxylate
  • 1-Hexanecarboxylic acid
  • 1-Hexanecarboxylic acid ate
  • Bacterio-chlorophylls
  • Enanthate
  • Enanthic acid
  • Enanthic anhydride
  • Enanthylate
  • Enanthylic acid
  • Heptanoate
  • HEPTANOIC ACID
  • Heptansaeure
  • Hepthlic acid
  • Heptoate
  • Heptoic acid
  • Heptylate
  • Heptylic acid
  • Hexacid C-7
  • n-Heptanoate
  • n-Heptanoic acid
  • n-Heptoate
  • n-Heptoic acid
  • n-Heptylate
  • n-Heptylic acid
  • Oenanthate
  • Oenanthic acid
  • Oenanthsaeure
  • Oenanthylate
  • Oenanthylic acid
  • CH3-[CH2]5-COOH
CAS number111-14-8
WeightAverage: 130.1849
Monoisotopic: 130.099379692
InChI KeyMNWFXJYAOYHMED-UHFFFAOYSA-N
InChIInChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
IUPAC Nameheptanoic acid
Traditional IUPAC Nameheptanoic acid
Chemical FormulaC7H14O2
SMILESCCCCCCC(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 point-7.5 °C
Experimental Properties
PropertyValueReference
Water Solubility2.82 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]PhysProp
LogP2.42 [SANGSTER (1994)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility2.98 g/LALOGPS
logP2.41ALOGPS
logP2.26ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)5.15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.67 m³·mol⁻¹ChemAxon
Polarizability15.33 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
CheeseFDB008051
CheesyFDB008051
RancidFDB008051
SourFDB008051
SweatFDB008051
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 (1 TMS)splash10-00nr-2900000000-ea3133b536a060a54d63JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03kc-9000000000-ebeb37b8d3c0ca55826dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00nr-2900000000-ea3133b536a060a54d63JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9100000000-f83f087877bc00c1bf89JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-060c-9200000000-6742cd6a2fc81a9fd298JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-03kc-9000000000-dd314f04ab9a0b9e69faJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-004i-0900000000-38e4cc872df89a4f1b5dJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-004i-0900000000-114ac7aafecf82ea7ee8JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-0059-6900000000-cac9929bce7bc7db12daJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-001i-9000000000-d6d7beafc7ee2bb2a192JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-0900000000-38e4cc872df89a4f1b5dJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-0900000000-114ac7aafecf82ea7ee8JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0059-6900000000-cac9929bce7bc7db12daJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-9000000000-d6d7beafc7ee2bb2a192JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , negativesplash10-004i-0900000000-7eff9c485d9469e2f1d3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-3900000000-ae2b3da90b6357cae350JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p9-9300000000-5d57856d6ca04a669715JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-90d9a6e21321195238f2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-bbcf5780b4a67eea07f0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004r-7900000000-6827e95ea7177e2e192bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-6133dc79fa399bb2fe8cJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-03kc-9000000000-5a89b9e0efcfe419c505JSpectraViewer | MoNA
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 ID45571
HMDB IDHMDB00666
Pubchem Compound ID8094
Kegg IDC05799
ChemSpider ID7803
FOODB IDFDB008051
Wikipedia IDHeptanoic_acid
BioCyc IDNot Available