5-(3,4-Methylenedioxyphenyl)pentanoic acid (CHEM028168)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:15:55 UTC
Update Date2016-11-09 01:18:37 UTC
Accession NumberCHEM028168
Identification
Common Name5-(3,4-Methylenedioxyphenyl)pentanoic acid
ClassSmall Molecule
Description5-(3,4-Methylenedioxyphenyl)pentanoic acid is found in herbs and spices. 5-(3,4-Methylenedioxyphenyl)pentanoic acid is isolated from fruits of Piper longum (long pepper).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-(3,4-Methylenedioxyphenyl)pentanoateGenerator
1,3-Benzodioxole-5-pentanoic acid, 9ciHMDB
Piperhydronic acidHMDB
Tetrahydropiperinic acidHMDB
5-(2H-1,3-Benzodioxol-5-yl)pentanoateGenerator
Chemical FormulaC12H14O4
Average Molecular Mass222.237 g/mol
Monoisotopic Mass222.089 g/mol
CAS Registry Number41917-45-7
IUPAC Name5-(2H-1,3-benzodioxol-5-yl)pentanoic acid
Traditional Name5-(2H-1,3-benzodioxol-5-yl)pentanoic acid
SMILESOC(=O)CCCCC1=CC2=C(OCO2)C=C1
InChI IdentifierInChI=1S/C12H14O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h5-7H,1-4,8H2,(H,13,14)
InChI KeyVSLFLWQBWGEPBW-UHFFFAOYSA-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
  • Medium-chain fatty acid
  • Heterocyclic fatty acid
  • Benzenoid
  • Fatty acyl
  • Fatty acid
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.48 g/LALOGPS
logP2.48ALOGPS
logP2.57ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.94 m³·mol⁻¹ChemAxon
Polarizability23.48 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, Positivesplash10-000j-3900000000-2588ec3045621d282c60Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-009i-6920000000-06605717eb8872466580Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0390000000-d81a87f577ec3dd85c9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06vi-2940000000-3702ed36686a5ac86d5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0frx-7900000000-40a47af3615eec41b36bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0290000000-457f8e879ab73b4ffddcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-1790000000-8287dd9e22bdc86d5965Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9610000000-d593d5f8d49d4799a816Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-d330ce85a46ce3c2013eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-072i-1920000000-76fad3348a9f7d0ed0f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002o-9800000000-dc799d8a324b239e6836Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-e696c56af8179794e7adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1290000000-1888825c437033252348Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-2900000000-ca03863ab3b787d9da2dSpectrum
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 IDHMDB0034056
FooDB IDFDB012302
Phenol Explorer IDNot Available
KNApSAcK IDC00054495
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4479488
ChEBI IDNot Available
PubChem Compound ID5321853
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.