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

• ChemBase ID: 30915
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c12c(c(oc1CCCC2=O)C(=O)O)C
• Canonical SMILES: OC(=O)c1oc2c(c1C)C(=O)CCC2
• InChI: InChI=1S/C10H10O4/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H2,1H3,(H,12,13)
• InChIKey: ZPTMWVDSVJOEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112579-43-8
• MDL Number: MFCD03731264
• PubChem SID: 160994222
• PubChem CID: 938222

CALCULATED PROPERTIES

• Acid pKa: 2.935755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2442868
• LogD (pH = 7.4): -2.2052696
• Log P: 1.2764692
• Molar Refractivity: 49.0465 cm^3
• Polarizability: 18.092651 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Partition Coefficient: 0.398
• Hydrophobicity(logP): 1.508

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%