PIPERONYL ACETATE (CHEM007225)

Record Information
Version1.0
Creation Date2016-05-19 02:22:48 UTC
Update Date2026-08-17 21:45:15 UTC
Accession NumberCHEM007225
Identification
Common NamePIPERONYL ACETATE
ClassSmall Molecule
Description
Piperonyl acetate is found in green vegetables. Piperonyl acetate is a flavouring agent. Piperonyl acetate is present in endive (Cichorium endiva
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Piperonyl acetic acidGenerator
(3,4-Methylenedioxy)benzyl acetateHMDB
1,3-Benzodioxol, 5-(acetoxymethyl)HMDB
1,3-Benzodioxol-5-ylmethyl acetateHMDB
1,3-Benzodioxole-5-methanol, 5-acetateHMDB
1,3-Benzodioxole-5-methanol, acetateHMDB
3,4-Methylenedioxybenzyl acetateHMDB
Acetic acid, (3, 4-methylenedioxy)benzyl esterHMDB
Acetic acid, (3,4-methylenedioxy)benzyl esterHMDB
FEMA 2912HMDB
Heliotropin acetateHMDB
Heliotropyl acetateHMDB
Methyl 1,3-benzodioxol-5-ylacetateHMDB
Piperonal acetateHMDB
Piperonyl alcohol, acetateHMDB
Piperonyl alcohol, acetate (6ci,7ci,8ci)HMDB
PiperonylacetateHMDB
(2H-1,3-Benzodioxol-5-yl)methyl acetic acidGenerator
1,3-Benzodioxole-5-methanol acetateMeSH
Piperonyl acetateMeSH
Chemical FormulaC10H10O4
Average Molecular Mass194.184 g/mol
Monoisotopic Mass194.058 g/mol
CAS Registry Number326-61-4
IUPAC Name2H-1,3-benzodioxol-5-ylmethyl acetate
Traditional Namepiperonyl acetate
SMILESCC(=O)OCC1=CC2=C(OCO2)C=C1
InChI IdentifierInChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3
InChI KeyPFWYHTORQZAGCA-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
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 Solubility2.17 g/LALOGPS
logP1.4ALOGPS
logP1.27ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.79 m³·mol⁻¹ChemAxon
Polarizability19.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0032614
FooDB IDFDB010555
Phenol Explorer IDNot Available
KNApSAcK IDC00057346
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9101
ChEBI IDNot Available
PubChem Compound ID9473
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.