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Showing Compound 3-Propylidene-1(3H)-isobenzofuranone (FDB008528)

Record Information
Version1.0
Creation date2010-04-08 22:08:07 UTC
Update date2015-07-20 22:23:08 UTC
Primary IDFDB008528
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Propylidene-1(3H)-isobenzofuranone
Description3-Propylidene-1(3H)-isobenzofuranone belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. 3-Propylidene-1(3H)-isobenzofuranone is a celery, fenugreek, and maple tasting compound. Based on a literature review very few articles have been published on 3-Propylidene-1(3H)-isobenzofuranone.
CAS Number17369-59-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(3E)-3-Propylidene-2-benzofuran-1(3H)-oneHMDB
3-Propylidene-phthalideHMDB
3-PropylidenephthalideHMDB
FEMA 2952HMDB
IsopropylidenephthalideHMDB
Phthalide, 3-propylidene (6ci,8ci)HMDB
Propylidene phthalideHMDB
PropylidenephthalideHMDB
(3E)-3-propylidene-2-benzofuran-1(3H)-onebiospider
1(3H)-Isobenzofuranone, 3-propylidene-biospider
Phthalide, 3-propylidene (6CI,8CI)biospider
Phthalide, 3-propylidene-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP2.96ALOGPS
logP2.58ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.68 m³·mol⁻¹ChemAxon
Polarizability18.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H10O2
IUPAC name(3E)-3-propylidene-1,3-dihydro-2-benzofuran-1-one
InChI IdentifierInChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5+
InChI KeyNGSZDVVHIGAMOJ-BJMVGYQFSA-N
Isomeric SMILESCC\C=C1\OC(=O)C2=CC=CC=C12
Average Molecular Weight174.1959
Monoisotopic Molecular Weight174.068079564
Classification
Description Belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsocoumarans
Sub ClassIsobenzofuranones
Direct ParentIsobenzofuranones
Alternative Parents
Substituents
  • Isobenzofuranone
  • Benzenoid
  • Enol ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.84%; H 5.79%; O 18.37%DFC
Melting PointNot Available
Boiling PointBp4 146-149°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Propylidene-1(3H)-isobenzofuranone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-4900000000-ec595f269a961ed15c87Spectrum
Predicted GC-MS3-Propylidene-1(3H)-isobenzofuranone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-10092db99b1592c7f7562016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2900000000-e712881e6afd04de3d992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-ea8215f232dc02f09fca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-39fe5cf99c9b15ec9b792016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-0900000000-af1c04d1616e7a342da32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2900000000-cc7f939be1024eda5bb22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-ce9303d773b183bf4ac82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-fa96453adfd8f317590b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-6900000000-71346f33a383af59df652021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-9ecebaf6708c769393282021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dj-0900000000-7181869b2ee96db98c662021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-4900000000-5c28fb4bd94eceb0c88f2021-09-22View Spectrum
NMRNot Available
ChemSpider ID4865111
ChEMBL IDCHEMBL1373893
KEGG Compound IDNot Available
Pubchem Compound ID6259976
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31845
CRC / DFC (Dictionary of Food Compounds) IDDMZ91-H:DMZ91-H
EAFUS ID3223
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1016911
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
celery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
maple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fenugreek
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference