ethyl 4-cyclopropyl-3-oxobutanoate

• ChemBase ID: 798034
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C(=O)(CC(=O)CC1CC1)OCC
• Canonical SMILES: CCOC(=O)CC(=O)CC1CC1
• InChI: InChI=1S/C9H14O3/c1-2-12-9(11)6-8(10)5-7-3-4-7/h7H,2-6H2,1H3
• InChIKey: CIAYBTYUFUUVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyclopropyl-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-cyclopropyl-3-oxobutanoate
• Synonyms: 4-Cyclopropyl-3-oxo-butyric acid ethyl ester

Database IDs

• CAS Number: 630399-84-7

CALCULATED PROPERTIES

• Acid pKa: 9.448924
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4695592
• LogD (pH = 7.4): 1.4657493
• Log P: 1.469608
• Molar Refractivity: 44.0309 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%