2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 306836
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c12c(oc(c1)C)CCCC2=O
• Canonical SMILES: Cc1oc2c(c1)C(=O)CCC2
• InChI: InChI=1S/C9H10O2/c1-6-5-7-8(10)3-2-4-9(7)11-6/h5H,2-4H2,1H3
• InChIKey: DFYYBHIUTDAALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC Traditional name: 2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• Synonyms: 2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

Database IDs

• CAS Number: 50615-16-2
• MDL Number: MFCD08059772

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3850251
• LogD (pH = 7.4): 1.3850251
• Log P: 1.3850251
• Molar Refractivity: 42.0213 cm^3
• Polarizability: 15.658597 Å^3
• Polar Surface Area: 30.21 Å^2