3,4-dimethylcyclohexan-1-one

• ChemBase ID: 112865
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CC1CCC(=O)CC1C
• Canonical SMILES: O=C1CCC(C(C1)C)C
• InChI: InChI=1S/C8H14O/c1-6-3-4-8(9)5-7(6)2/h6-7H,3-5H2,1-2H3
• InChIKey: ZDCYWXYPRPCJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylcyclohexan-1-one
• IUPAC Traditional name: 3,4-dimethylcyclohexan-1-one
• Synonyms: 3,4-DIMETHYLCYCLOHEXANONE

Database IDs

• CAS Number: 5465-09-8
• PubChem SID: 162097573
• PubChem CID: 138519

CALCULATED PROPERTIES

• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0622325
• LogD (pH = 7.4): 2.0622325
• Log P: 2.0622325
• Molar Refractivity: 37.3446 cm^3
• Polarizability: 14.80832 Å^3

DETAILS

MP Biomedicals - 05226331

MP Biomedicals Rare Chemical collection