5,6-dimethyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 237219
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c12c(OCC2=O)cc(c(c1)C)C
• Canonical SMILES: O=C1COc2c1cc(C)c(c2)C
• InChI: InChI=1S/C10H10O2/c1-6-3-8-9(11)5-12-10(8)4-7(6)2/h3-4H,5H2,1-2H3
• InChIKey: REHZNVNCNPKREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 5,6-dimethyl-2H-1-benzofuran-3-one
• Synonyms: 5,6-dimethyl-2,3-dihydro-1-benzofuran-3-one

Database IDs

• MDL Number: MFCD12187644
• PubChem SID: 164293129
• PubChem CID: 595601

CALCULATED PROPERTIES

• Acid pKa: 8.34337
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1007724
• LogD (pH = 7.4): 2.0546043
• Log P: 2.101394
• Molar Refractivity: 46.4473 cm^3
• Polarizability: 17.535961 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.306

Product Information

• Purity: 95%