1-(2,2-dimethylcyclopropyl)propan-1-one

• ChemBase ID: 308660
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: C1(C(C1)C(=O)CC)(C)C
• Canonical SMILES: CCC(=O)C1CC1(C)C
• InChI: InChI=1S/C8H14O/c1-4-7(9)6-5-8(6,2)3/h6H,4-5H2,1-3H3
• InChIKey: OQUWBYIAYRFRFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylcyclopropyl)propan-1-one
• IUPAC Traditional name: 1-(2,2-dimethylcyclopropyl)propan-1-one
• Synonyms: 1-(2,2-dimethylcyclopropyl)-1-propanone

Database IDs

• CAS Number: 50598-47-5
• MDL Number: MFCD11505314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1736782
• LogD (pH = 7.4): 2.1736782
• Log P: 2.1736782
• Molar Refractivity: 37.2446 cm^3
• Polarizability: 14.80832 Å^3
• Polar Surface Area: 17.07 Å^2