cyclopropyl(4-ethylphenyl)methanone

• ChemBase ID: 109114
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: CCc1ccc(cc1)C(=O)C1CC1
• Canonical SMILES: CCc1ccc(cc1)C(=O)C1CC1
• InChI: InChI=1S/C12H14O/c1-2-9-3-5-10(6-4-9)12(13)11-7-8-11/h3-6,11H,2,7-8H2,1H3
• InChIKey: DNNQUDHIAKQKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(4-ethylphenyl)methanone
• IUPAC Traditional name: cyclopropyl(4-ethylphenyl)methanone
• Synonyms: CYCLOPROPYL-4-ETHYLPHENYL KETONE

Database IDs

• CAS Number: 50664-71-6
• PubChem SID: 162094745
• PubChem CID: 96399

CALCULATED PROPERTIES

• Acid pKa: 17.989147
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2686796
• LogD (pH = 7.4): 3.2686796
• Log P: 3.2686796
• Molar Refractivity: 53.5022 cm^3
• Polarizability: 20.637678 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209898

MP Biomedicals Rare Chemical collection