3-butyl-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 126296
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: O=C1OC(c2ccccc12)CCCC
• Canonical SMILES: CCCCC1OC(=O)c2c1cccc2
• InChI: InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3
• InChIKey: HJXMNVQARNZTEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: butylphthalide
• Synonyms: 3-Butylphthalide; 3-n-Butylphthalide; Butylphthalide

Database IDs

• CAS Number: 6066-49-5
• PubChem SID: 162220635
• PubChem CID: 61361
• Chemspider ID: 55293
• Unique Ingredient Identifier: 822Q956KGM
• Wikipedia Title: Butylphthalide

CALCULATED PROPERTIES

• Acid pKa: 15.695883
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3561847
• LogD (pH = 7.4): 3.3561847
• Log P: 3.3561847
• Molar Refractivity: 54.7827 cm^3
• Polarizability: 21.376453 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true