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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
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