8,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one

• ChemBase ID: 274636
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c12c(C(=O)CCCO2)ccc(c1C)C
• Canonical SMILES: O=C1CCCOc2c1ccc(c2C)C
• InChI: InChI=1S/C12H14O2/c1-8-5-6-10-11(13)4-3-7-14-12(10)9(8)2/h5-6H,3-4,7H2,1-2H3
• InChIKey: FDQIYTHBATUZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one
• IUPAC Traditional name: 8,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-one
• Synonyms: 8,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Database IDs

• MDL Number: MFCD11104774
• PubChem SID: 164330546
• PubChem CID: 15754869

CALCULATED PROPERTIES

• Acid pKa: 15.222308
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6270678
• LogD (pH = 7.4): 2.6270678
• Log P: 2.6270678
• Molar Refractivity: 55.9017 cm^3
• Polarizability: 21.222092 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%