3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid

• ChemBase ID: 18182
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c12c(c(oc1CC(CC2=O)(C)C)C(=O)O)C
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(C)c(o2)C(=O)O
• InChI: InChI=1S/C12H14O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h4-5H2,1-3H3,(H,14,15)
• InChIKey: AUDCUKXUYOTTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid
• Synonyms: 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid; 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 121625-80-7
• MDL Number: MFCD03861577
• PubChem SID: 160981489
• PubChem CID: 2770986

CALCULATED PROPERTIES

• Acid pKa: 2.9356747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6572929
• LogD (pH = 7.4): -1.6182116
• Log P: 1.8635355
• Molar Refractivity: 58.0702 cm^3
• Polarizability: 21.737974 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Partition Coefficient: 1.155
• Hydrophobicity(logP): 2.546

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%