3-(2-methylpropoxy)cyclohex-2-en-1-one

• ChemBase ID: 75083
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: O=C1CCCC(=C1)OCC(C)C
• Canonical SMILES: CC(COC1=CC(=O)CCC1)C
• InChI: InChI=1S/C10H16O2/c1-8(2)7-12-10-5-3-4-9(11)6-10/h6,8H,3-5,7H2,1-2H3
• InChIKey: FKJAZODXPHIGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropoxy)cyclohex-2-en-1-one
• IUPAC Traditional name: 3-(2-methylpropoxy)cyclohex-2-en-1-one
• Synonyms: 3-Isobutoxy-2-cyclohexenone; 3-(2-methylpropoxy)cyclohex-2-en-1-one

Database IDs

• CAS Number: 23074-59-1
• MDL Number: MFCD00143170
• PubChem SID: 162040001
• PubChem CID: 89991

CALCULATED PROPERTIES

• Acid pKa: 17.901697
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.016394
• LogD (pH = 7.4): 2.016394
• Log P: 2.016394
• Molar Refractivity: 49.8824 cm^3
• Polarizability: 18.940886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%