3,5-dimethylcyclohexan-1-one

• ChemBase ID: 111781
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CC1CC(C)CC(=O)C1
• Canonical SMILES: CC1CC(C)CC(=O)C1
• InChI: InChI=1S/C8H14O/c1-6-3-7(2)5-8(9)4-6/h6-7H,3-5H2,1-2H3
• InChIKey: MSANHHHQJYQEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylcyclohexan-1-one
• IUPAC Traditional name: 3,5-dimethylcyclohexan-1-one
• Synonyms: 3,5-DIMETHYLCYCLOHEXANONE; 3,5-dimethylcyclohexan-1-one

Database IDs

• CAS Number: 2320-30-1
• MDL Number: MFCD00019467
• PubChem SID: 162096715
• PubChem CID: 137544

CALCULATED PROPERTIES

• 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
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.903

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05220912

MP Biomedicals Rare Chemical collection