4-methyl-4-(propan-2-yl)cyclohex-2-en-1-one

• ChemBase ID: 797415
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1(=O)C=CC(CC1)(C)C(C)C
• Canonical SMILES: CC(C1(C)CCC(=O)C=C1)C
• InChI: InChI=1S/C10H16O/c1-8(2)10(3)6-4-9(11)5-7-10/h4,6,8H,5,7H2,1-3H3
• InChIKey: STGXLFIAOJACAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-(propan-2-yl)cyclohex-2-en-1-one
• IUPAC Traditional name: 4-isopropyl-4-methylcyclohex-2-en-1-one
• Synonyms: 4-Isopropyl-4-Methylcyclohex-2-enone

Database IDs

• CAS Number: 35161-12-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8046718
• LogD (pH = 7.4): 2.8046718
• Log P: 2.8046718
• Molar Refractivity: 47.514 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%