8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-one

• ChemBase ID: 238937
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c12c(OCCCC1=O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)OCCCC2=O
• InChI: InChI=1S/C11H12O2/c1-8-4-5-9-10(12)3-2-6-13-11(9)7-8/h4-5,7H,2-3,6H2,1H3
• InChIKey: QDASTOAATNRTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01648760
• PubChem SID: 164294847
• PubChem CID: 4227667

CALCULATED PROPERTIES

• Acid pKa: 15.191807
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1136465
• LogD (pH = 7.4): 2.1136465
• Log P: 2.1136465
• Molar Refractivity: 50.8605 cm^3
• Polarizability: 19.45654 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.375

Product Information

• Purity: 95%