propan-2-yl cyclopropanecarboxylate

• ChemBase ID: 812309
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C1(CC1)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)C1CC1)C
• InChI: InChI=1S/C7H12O2/c1-5(2)9-7(8)6-3-4-6/h5-6H,3-4H2,1-2H3
• InChIKey: QEYGAMYURHNUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl cyclopropanecarboxylate
• IUPAC Traditional name: isopropyl cyclopropanecarboxylate
• Synonyms: ISOPROPYL CYCLOPROPANE CARBOXYLATE

Database IDs

• CAS Number: 6887-83-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4757276
• LogD (pH = 7.4): 1.4757276
• Log P: 1.4757276
• Molar Refractivity: 33.9794 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%