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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:32 UTC
Update Date2020-02-26 21:23:44 UTC
HMDB IDHMDB0002023
Secondary Accession Numbers
  • HMDB02023
Metabolite Identification
Common NameEthyladipic acid
DescriptionEthyladipic acid, also known as ethyladipate, 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. Ethyladipic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1582752224
Synonyms
ValueSource
EthyladipateGenerator
2-EthyladipateHMDB
2-Ethyladipic acidHMDB
Chemical FormulaC8H14O4
Average Molecular Weight174.1944
Monoisotopic Molecular Weight174.089208936
IUPAC Name2-ethylhexanedioic acid
Traditional Nameethyladipic acid
CAS Registry Number22935-13-3
SMILES
CCC(CCCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChI KeyFANBESOFXBDQSH-UHFFFAOYSA-N
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
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Dicarboxylic 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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility9.34 g/LALOGPS
logP0.89ALOGPS
logP1.48ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)4.13ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.91 m³·mol⁻¹ChemAxon
Polarizability17.92 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00c3-9600000000-22d30a671abe13eff9a1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0fe0-9331000000-52482730ede4f40b5a88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0900000000-43313e3b565e0f143c66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06vr-5900000000-a28a099f2b81e61b58bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-9100000000-8988b95998d44ed82f0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-f1286a8f60417ada9becSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0729-1900000000-0ca76a7cb253ce05de9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9400000000-a796ab1da4f2c35d121fSpectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022802
KNApSAcK IDNot Available
Chemspider ID134370
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6444
PubChem Compound152459
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceFranke, A.; Kroupa, A.; Schweitzer, F.; Winischhofer, M.; Klein-Lohr, H.; Just, M.; Hackl, M.; Reyher, I. v.; Bader, R. Cyclic ethers from glycols. Monatshefte fuer Chemie (1936), 69 167-203.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available