Piperic acid (CHEM027931)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-05-26 00:05:45 UTC
Update Date2026-03-27 01:40:22 UTC
Accession NumberCHEM027931
Identification
Common NamePiperic acid
ClassSmall Molecule
DescriptionPiperic acid belongs to the benzodioxoles, a class of organoheterocyclic compounds within the organic compounds. It has the chemical formula C12H10O4 and an average molecular weight of 218.21 g/mol.
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
PiperateGenerator
2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)- (9ci)HMDB
5-(1,3-Benzenedioxol-5-yl)-2,4-pentadienoic acid, 9ciHMDB
5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoic acidHMDB
5-(1,3-Benzodioxol-5-yl)penta-2,4-dienoic acidHMDB
Piperic acid (8ci)HMDB
Piperic acid, 8ciHMDB
Piperinic acidHMDB
Piperonic acidHMDB
(2E,4Z)-5-(2H-1,3-Benzodioxol-5-yl)penta-2,4-dienoateGenerator
Chemical FormulaC12H10O4
Average Molecular Mass218.205 g/mol
Monoisotopic Mass218.058 g/mol
CAS Registry Number5285-18-7
IUPAC NameNot Available
Traditional Name(2E,4Z)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
SMILESOC(=O)\C=C\C=C/C1=CC2=C(OCO2)C=C1
InChI IdentifierInChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1-,4-2+
InChI KeyRHBGITBPARBDPH-HSFFGMMNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Styrene
  • Medium-chain fatty acid
  • Heterocyclic fatty acid
  • Unsaturated fatty acid
  • Benzenoid
  • Fatty acid
  • Fatty acyl
  • Acetal
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.31 g/LALOGPS
logP2.79ALOGPS
logP2.29ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.15 m³·mol⁻¹ChemAxon
Polarizability21.47 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-00di-1930000000-b89f6f6e141be7a35250Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-6590000000-00f335d6958aff048805Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-0290000000-754ab183d5924e215f42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-2970000000-98c9a65a7364bbc669a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fi0-5900000000-842d5fe0cc2f2f0aa750Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0290000000-fdd952a8dad85ffb328aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-0970000000-272641c3b38064a63a3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006w-2900000000-e5ab3b143eac4f82ef30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0390000000-aef6c9f063a6b9f37700Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0920000000-f090f170a98649ab1f98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fba-4900000000-a77706a23c99f84076bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0290000000-8744f4a258d60b707067Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0890000000-9d48d134708fdf43617bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0604-3900000000-bebf3e031317e4fa216aSpectrum
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 IDHMDB0033779
FooDB IDFDB011933
Phenol Explorer IDNot Available
KNApSAcK IDC00054825
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPiperic acid
Chemspider ID22902400
ChEBI IDNot Available
PubChem Compound ID13001421
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.