Sedanonic acid (CHEM027186)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:33:27 UTC
Update Date2016-11-09 01:18:24 UTC
Accession NumberCHEM027186
Identification
Common NameSedanonic acid
ClassSmall Molecule
DescriptionA cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted by a pentanoyl group at position 6.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
6-(1-Oxopentyl)-1-cyclohexene-1-carboxylic acidChEBI
6-Pentanoylcyclohexene-1-carboxylic acidChEBI
6-(1-Oxopentyl)-1-cyclohexene-1-carboxylateGenerator
6-Pentanoylcyclohexene-1-carboxylateGenerator
SedanonateGenerator
6-(1-Oxopentyl)-1-cyclohexene-1-carboxylic acid, 9ciHMDB
6-Pentanoylcyclohex-1-ene-1-carboxylateGenerator
Chemical FormulaC12H18O3
Average Molecular Mass210.270 g/mol
Monoisotopic Mass210.126 g/mol
CAS Registry Number6697-07-0
IUPAC Name6-pentanoylcyclohex-1-ene-1-carboxylic acid
Traditional Name6-pentanoylcyclohex-1-ene-1-carboxylic acid
SMILESCCCCC(=O)C1CCCC=C1C(O)=O
InChI IdentifierInChI=1S/C12H18O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h7,9H,2-6,8H2,1H3,(H,14,15)
InChI KeyPHVSWPDOXIQPTN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassGamma-keto acids and derivatives
Direct ParentGamma-keto acids and derivatives
Alternative Parents
Substituents
  • Gamma-keto acid
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.76 g/LALOGPS
logP2.66ALOGPS
logP2.88ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.76ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.34 m³·mol⁻¹ChemAxon
Polarizability23.51 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-7900000000-0168a99cf5dde218dc76Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00mk-8940000000-66516bad12c03da3e029Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1960000000-3c2f0ab1720bd870b07aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pbc-3900000000-6a559ec3b726736bc0d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9500000000-5ae5b992d795c30c1aa0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0590000000-549965dd42668d3cde73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-2930000000-7038eeea31287506b635Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-6900000000-9bca2a5105f42f77c10aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0390000000-5922583625431d5ff958Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0avi-1900000000-905d4df3558cd8709b5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-9500000000-db6f5fc8f13caa40c470Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1980000000-113ecaaff9ca18d4b1c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002o-3900000000-d1cf32e32e295bf3da6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar3-9300000000-7c94a762d2fe930b0b9cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032871
FooDB IDFDB010851
Phenol Explorer IDNot Available
KNApSAcK IDC00057495
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013512
ChEBI ID142275
PubChem Compound ID12367058
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.