7,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one

• ChemBase ID: 274642
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c12c(cc(c(c1)C)C)OCCCC2=O
• Canonical SMILES: O=C1CCCOc2c1cc(C)c(c2)C
• InChI: InChI=1S/C12H14O2/c1-8-6-10-11(13)4-3-5-14-12(10)7-9(8)2/h6-7H,3-5H2,1-2H3
• InChIKey: GTEWXKXDPKAORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one
• IUPAC Traditional name: 7,8-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-one
• Synonyms: 7,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Database IDs

• MDL Number: MFCD01648763
• PubChem SID: 164330552
• PubChem CID: 3460731

CALCULATED PROPERTIES

• Acid pKa: 15.210306
• 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: 21.22065 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%