4-ethyl-4-methylcyclohex-2-en-1-one

• ChemBase ID: 235189
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: C1=CC(=O)CCC1(CC)C
• Canonical SMILES: CC1(CC)CCC(=O)C=C1
• InChI: InChI=1S/C9H14O/c1-3-9(2)6-4-8(10)5-7-9/h4,6H,3,5,7H2,1-2H3
• InChIKey: XKISVAJSNYSWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-4-methylcyclohex-2-en-1-one
• IUPAC Traditional name: 4-ethyl-4-methylcyclohex-2-en-1-one
• Synonyms: 4-ethyl-4-methylcyclohex-2-en-1-one; 4-Ethyl-4-Methylcyclohex-2-enone

Database IDs

• CAS Number: 17429-32-2
• MDL Number: MFCD22196379
• PubChem SID: 164291099
• PubChem CID: 556877

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5176528
• LogD (pH = 7.4): 2.5176528
• Log P: 2.5176528
• Molar Refractivity: 42.9654 cm^3
• Polarizability: 16.414505 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%; 97%