1-cyclopropylbutan-1-one

• ChemBase ID: 243807
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C1(CC1)C(=O)CCC
• Canonical SMILES: CCCC(=O)C1CC1
• InChI: InChI=1S/C7H12O/c1-2-3-7(8)6-4-5-6/h6H,2-5H2,1H3
• InChIKey: BQZDDAHAABBWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropylbutan-1-one
• IUPAC Traditional name: 1-cyclopropylbutan-1-one
• Synonyms: 1-cyclopropylbutan-1-one

Database IDs

• MDL Number: MFCD12153379
• PubChem SID: 164299717
• PubChem CID: 263639

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0311806
• LogD (pH = 7.4): 2.0311806
• Log P: 2.0311806
• Molar Refractivity: 32.8219 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%