6,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 272624
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c12c(occ2)CC(CC1=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)Cc2c1cco2
• InChI: InChI=1S/C10H12O2/c1-10(2)5-8(11)7-3-4-12-9(7)6-10/h3-4H,5-6H2,1-2H3
• InChIKey: RVZYKXUAFRJYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76230-27-8
• MDL Number: MFCD03011697
• PubChem SID: 164328534
• PubChem CID: 1523226

CALCULATED PROPERTIES

• Acid pKa: 16.609072
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7725301
• LogD (pH = 7.4): 1.7725301
• Log P: 1.7725301
• Molar Refractivity: 45.8953 cm^3
• Polarizability: 17.569666 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.339

Product Information

• Purity: 95%