1-cyclopropyl-2-methylpropan-1-one

• ChemBase ID: 267957
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C1(C(=O)C(C)C)CC1
• Canonical SMILES: CC(C(=O)C1CC1)C
• InChI: InChI=1S/C7H12O/c1-5(2)7(8)6-3-4-6/h5-6H,3-4H2,1-2H3
• InChIKey: CKABARUORCUAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-methylpropan-1-one
• IUPAC Traditional name: 1-cyclopropyl-2-methylpropan-1-one
• Synonyms: 1-cyclopropyl-2-methylpropan-1-one

Database IDs

• MDL Number: MFCD11934283
• PubChem SID: 164323867
• PubChem CID: 12654270

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1295981
• LogD (pH = 7.4): 2.1295981
• Log P: 2.1295981
• Molar Refractivity: 32.7954 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%