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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:22:36 UTC
Update Date2022-03-07 02:55:12 UTC
HMDB IDHMDB0037130
Secondary Accession Numbers
  • HMDB37130
Metabolite Identification
Common NamePiperonyl isobutyrate
DescriptionPiperonyl isobutyrate 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. Piperonyl isobutyrate is a berry, fruity, and heliotrope tasting compound. Based on a literature review very few articles have been published on Piperonyl isobutyrate.
Structure
Thumb
Synonyms
ValueSource
Piperonyl isobutyric acidGenerator
1,3-Benzodioxole-5-methanol isobutyrateMeSH
1,3-Benzodioxol-5-ylmethyl 2-methylpropanoateHMDB
1,3-Benzodioxol-5-ylmethyl isobutyrateHMDB
3,4-Methylenedioxybenzyl 2-methylpropanoateHMDB
FEMA 2913HMDB
Heliotropyl 2-methylpropanoateHMDB
Isobutyric acid 3,4-methylenedioxybenzyl esterHMDB
Piperonyl 2-methylpropanoateHMDB
Propanoic acid, 2-methyl-, 1,3-benzodioxol-5-ylmethyl esterHMDB
(2H-1,3-Benzodioxol-5-yl)methyl 2-methylpropanoic acidGenerator
Piperonyl isobutyrateMeSH
Chemical FormulaC12H14O4
Average Molecular Weight222.2372
Monoisotopic Molecular Weight222.089208936
IUPAC Name2H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoate
Traditional Name2H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoate
CAS Registry Number5461-08-5
SMILES
CC(C)C(=O)OCC1=CC2=C(OCO2)C=C1
InChI Identifier
InChI=1S/C12H14O4/c1-8(2)12(13)14-6-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3
InChI KeyRQULTIASPCVEFO-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
  • Benzenoid
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB016124
KNApSAcK IDNot Available
Chemspider ID56342
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62580
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .