1-(1-methylcyclopropyl)propan-2-one

• ChemBase ID: 306627
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C1(CC1)(CC(=O)C)C
• Canonical SMILES: CC(=O)CC1(C)CC1
• InChI: InChI=1S/C7H12O/c1-6(8)5-7(2)3-4-7/h3-5H2,1-2H3
• InChIKey: NBAOSBHFUTWCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylcyclopropyl)propan-2-one
• IUPAC Traditional name: 1-(1-methylcyclopropyl)propan-2-one
• Synonyms: 1-(1-methylcyclopropyl)acetone

Database IDs

• CAS Number: 13905-14-1
• MDL Number: MFCD02632330

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3747246
• LogD (pH = 7.4): 1.3747246
• Log P: 1.3747246
• Molar Refractivity: 32.6442 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2