4-methoxycyclohexan-1-one

• ChemBase ID: 70405
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C1(=O)CCC(CC1)OC
• Canonical SMILES: COC1CCC(=O)CC1
• InChI: InChI=1S/C7H12O2/c1-9-7-4-2-6(8)3-5-7/h7H,2-5H2,1H3
• InChIKey: XADCKKKOYZJNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxycyclohexan-1-one
• IUPAC Traditional name: 4-methoxycyclohexan-1-one
• Synonyms: 4-Methoxycyclohexanone

Database IDs

• CAS Number: 13482-23-0
• MDL Number: MFCD01110115
• PubChem SID: 162036124
• PubChem CID: 535028

CALCULATED PROPERTIES

• Acid pKa: 18.780617
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74460226
• LogD (pH = 7.4): 0.74460226
• Log P: 0.74460226
• Molar Refractivity: 34.6681 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%