methyl 1-propanoylcyclopropane-1-carboxylate

• ChemBase ID: 246923
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C1(CC1)(C(=O)OC)C(=O)CC
• Canonical SMILES: CCC(=O)C1(CC1)C(=O)OC
• InChI: InChI=1S/C8H12O3/c1-3-6(9)8(4-5-8)7(10)11-2/h3-5H2,1-2H3
• InChIKey: BSGSYHFXPVKFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-propanoylcyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 1-propanoylcyclopropane-1-carboxylate
• Synonyms: methyl 1-propanoylcyclopropane-1-carboxylate

Database IDs

• MDL Number: MFCD18970191
• PubChem SID: 164302833
• PubChem CID: 45090222

CALCULATED PROPERTIES

• Acid pKa: 18.937199
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4802128
• LogD (pH = 7.4): 1.4802128
• Log P: 1.4802128
• Molar Refractivity: 39.2082 cm^3
• Polarizability: 15.617719 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.587

Product Information

• Purity: 95%