2,3-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 144329
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: Cc1c(oc2c1C(=O)CCC2)C
• Canonical SMILES: Cc1oc2c(c1C)C(=O)CCC2
• InChI: InChI=1S/C10H12O2/c1-6-7(2)12-9-5-3-4-8(11)10(6)9/h3-5H2,1-2H3
• InChIKey: GEKWXPNXQKNHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC Traditional name: 2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one
• Synonyms: 2,3-Dimethyl-6,7-dihydro-1-benzofuran-4(5H)-one; 2,3-dimethyl-6,7-dihydro-1-benzofuran-4(5H)-one

Database IDs

• MDL Number: MFCD09864456
• PubChem SID: 162238544
• PubChem CID: 28064473

CALCULATED PROPERTIES

• Acid pKa: 15.504578
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8984466
• LogD (pH = 7.4): 1.8984466
• Log P: 1.8984466
• Molar Refractivity: 47.0625 cm^3
• Polarizability: 17.418549 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H12O2

DETAILS

Sigma Aldrich - CBR01101

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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