3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone (CHEM026844)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:16:24 UTC
Update Date2016-11-09 01:18:20 UTC
Accession NumberCHEM026844
Identification
Common Name3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone
ClassSmall Molecule
Description3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone is found in green vegetables. 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone is a odorous constituent of celer
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(2-Methylpropylidene)-3a,4-dihydro-1(3H)-isobenzofuranoneGenerator
3-(2-Methylpropylidene)-3α,4-dihydro-1(3H)-isobenzofuranoneGenerator
3-Isobutylidene-3a,4-dihydrophthalideHMDB
6-(1-Hydroxy-3-methyl-1-butenyl)-1,3-cyclohexadiene-1-carboxylic acid g-lactoneHMDB
Chemical FormulaC12H14O2
Average Molecular Mass190.238 g/mol
Monoisotopic Mass190.099 g/mol
CAS Registry Number66983-88-8
IUPAC Name(3E)-3-(2-methylpropylidene)-1,3,3a,4-tetrahydro-2-benzofuran-1-one
Traditional Name(3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one
SMILESCC(C)\C=C1\OC(=O)C2=CC=CCC12
InChI IdentifierInChI=1S/C12H14O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-4,6-9H,5H2,1-2H3/b11-7+
InChI KeyIVZVUDRUEPCTTL-YRNVUSSQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsobenzofurans
Sub ClassNot Available
Direct ParentIsobenzofurans
Alternative Parents
Substituents
  • Isobenzofuran
  • Enol ester
  • Tetrahydrofuran
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility0.29 g/LALOGPS
logP3.5ALOGPS
logP2.54ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)13.49ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.33 m³·mol⁻¹ChemAxon
Polarizability20.95 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-5900000000-02bb34c6da1d0259410eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-e26ddaf333bf26067aa7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-5900000000-6d599dd2b724c9301f88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi0-9100000000-52c2a9e060e09e805261Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b8537fa522784f6c3514Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-0900000000-a018d680b3be109de5bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004m-5900000000-fb222880841a820fed16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-b9a9ef3f24d5047ac5ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-8900000000-add26aec26fbf130c746Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9100000000-89d0435e20f2024905f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-f778b0a41733b7c667b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-5a4ef39d4aba957c8a3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9600000000-db3ec1513ab8bb37aaceSpectrum
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 IDHMDB0032027
FooDB IDFDB008726
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013431
ChEBI IDNot Available
PubChem Compound ID131751246
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.