2-(cyclohex-1-en-1-yl)cyclohexan-1-one

• ChemBase ID: 35097
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: C1(=CCCCC1)C1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCC1C1=CCCCC1
• InChI: InChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11H,1-5,7-9H2
• InChIKey: GVNVAWHJIKLAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)cyclohexan-1-one
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)cyclohexan-1-one
• Synonyms: 1,1'-Bi(cyclohexan)-1-en-2-one; 2-(1-Cyclohexenyl)cyclohexanone; 2-(1-CYCLOHEXENYL)CYCLOHEXANONE; 2-(1-环己烯基)环己酮

Database IDs

• CAS Number: 1502-22-3
• EC Number: 216-120-3
• MDL Number: MFCD00013796
• Beilstein Number: 1308501
• PubChem SID: 160998404
• PubChem CID: 101175

CALCULATED PROPERTIES

• Acid pKa: 17.534813
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2271688
• LogD (pH = 7.4): 3.2271688
• Log P: 3.2271688
• Molar Refractivity: 54.8223 cm^3
• Polarizability: 21.214237 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 265°C
• Flash Point: >110°C(230°F)
• Density: 0.998
• Refractive Index: 1.5060
• Hydrophobicity(logP): 3.131

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 是

Product Information

• Purity: 85+%, cont. ca 10% 2-cyclohexylidenecyclohexanone; 95%

DETAILS

MP Biomedicals - 05214949

MP Biomedicals Rare Chemical collection