3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one

• ChemBase ID: 108542
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CC(C)C1CCC(=CC1=O)C
• Canonical SMILES: CC1=CC(=O)C(CC1)C(C)C
• InChI: InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3
• InChIKey: YSTPAHQEHQSRJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one
• IUPAC Traditional name: piperitone
• Synonyms: 3-Carvomenthenone; p-Menth-1-en-3-one; PIPERITONE

Database IDs

• CAS Number: 89-81-6
• PubChem SID: 162094619
• PubChem CID: 6987
• Wikipedia Title: Piperitone

CALCULATED PROPERTIES

• Acid pKa: 18.87464
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.003953
• LogD (pH = 7.4): 3.003953
• Log P: 3.003953
• Molar Refractivity: 47.3468 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-233 °C
• Density: 0.9331 g/cm^3

DETAILS

MP Biomedicals - 05207757

MP Biomedicals Rare Chemical collection