Record Information
Version1.0
Creation date2010-04-08 22:08:57 UTC
Update date2018-05-28 23:26:46 UTC
Primary IDFDB010076
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhthalide
DescriptionIt is used as a food additive .
CAS Number87-41-2
Structure
Thumb
Synonyms
SynonymSource
1(3H)-IsobenzofuranoneChEBI
1-PhthalanoneChEBI
2-Hydroxymethylbenzoic acid, gamma-lactoneChEBI
3-oxo-1,3-Dihydro-isobenzofuranChEBI
IsobenzofuranoneChEBI
PhthalolactoneChEBI
2-Hydroxymethylbenzoate, g-lactoneGenerator
2-Hydroxymethylbenzoate, gamma-lactoneGenerator
2-Hydroxymethylbenzoate, γ-lactoneGenerator
2-Hydroxymethylbenzoic acid, g-lactoneGenerator
2-Hydroxymethylbenzoic acid, γ-lactoneGenerator
1-IsobenzofuranoneHMDB
2-Hydroxymethylbenzoic acid, laquo gammaraquo -lactoneHMDB
3-Butylidene-7-hydroxyphthalideHMDB
3H-Isobenzofuran-1-oneHMDB
2-Benzofuran-1(3H)-oneHMDB
PhthalideChEBI
2-Hydroxymethylbenzoic acid, «gamma»-lactonebiospider
3-oxo-1,3-dihydro-IsobenzofuranChEBI
3H-isobenzofuran-1-onebiospider
Predicted Properties
PropertyValueSource
Water Solubility6.95 g/LALOGPS
logP0.99ALOGPS
logP1.53ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)15.36ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.64 m³·mol⁻¹ChemAxon
Polarizability13.06 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H6O2
IUPAC name1,3-dihydro-2-benzofuran-1-one
InChI IdentifierInChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
InChI KeyWNZQDUSMALZDQF-UHFFFAOYSA-N
Isomeric SMILESO=C1OCC2=CC=CC=C12
Average Molecular Weight134.132
Monoisotopic Molecular Weight134.036779436
Classification
Description belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsocoumarans
Sub ClassIsobenzofuranones
Direct ParentPhthalides
Alternative Parents
Substituents
  • Phthalide
  • Benzenoid
  • 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 Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point75 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP0.80HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID6621
ChEMBL IDCHEMBL2391738
KEGG Compound IDC09921
Pubchem Compound ID6885
Pubchem Substance IDNot Available
ChEBI ID479525
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32469
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3035
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1274731
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tonka
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coumarin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lactonic
  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