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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:47 UTC
Update Date2019-01-11 19:44:59 UTC
HMDB IDHMDB0032614
Secondary Accession Numbers
  • HMDB32614
Metabolite Identification
Common NamePiperonyl acetate
DescriptionPiperonyl acetate is found in green vegetables. Piperonyl acetate is a flavouring agent. Piperonyl acetate is present in endive (Cichorium endiva
Structure
Data?1547235899
Synonyms
ValueSource
(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
Chemical FormulaC10H10O4
Average Molecular Weight194.184
Monoisotopic Molecular Weight194.057908808
IUPAC Name2H-1,3-benzodioxol-5-ylmethyl acetate
Traditional Namepiperonyl acetate
CAS Registry Number326-61-4
SMILES
CC(=O)OCC1=CC2=C(OCO2)C=C1
InChI Identifier
InChI=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
DescriptionThis compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Benzodioxole
  • Acetate salt
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point51 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f76-4900000000-92da8e820031602709c7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f76-4900000000-92da8e820031602709c7JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-4900000000-e40b664e869f3f27ae75JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-fae17415db827f864dabJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-466494e8eb86c24650ddJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9800000000-ba12bb6a6e41a820a746JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-4620fb177da88172db65JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-540e08888772c4194626JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-0280106f7a7edf9f86d9JSpectraViewer | MoNA
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
FoodDB IDFDB010555
KNApSAcK IDNot Available
Chemspider ID9101
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9473
PDB IDNot Available
ChEBI 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.. .