ethyl 1-methylcyclopropane-1-carboxylate

• ChemBase ID: 85680
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O=C(C1(CC1)C)OCC
• Canonical SMILES: CCOC(=O)C1(C)CC1
• InChI: InChI=1S/C7H12O2/c1-3-9-6(8)7(2)4-5-7/h3-5H2,1-2H3
• InChIKey: IZPYNZLFBUQGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methylcyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl 1-methylcyclopropane-1-carboxylate
• Synonyms: Ethyl 1-methylcyclopropanecarboxylate; 1-(Ethoxycarbonyl)-1-methylcyclopropane; Ethyl 1-methylcyclopropane-1-carboxylate

Database IDs

• CAS Number: 71441-76-4
• MDL Number: MFCD00001284
• PubChem SID: 162072796
• PubChem CID: 544234

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6151668
• LogD (pH = 7.4): 1.6151668
• Log P: 1.6151668
• Molar Refractivity: 34.0616 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136°C/760mm
• Flash Point: 30°C
• Density: 0.918

Safety Information

• Storage Warning: Flammable/Keep Cold

Product Information

• Purity: 95+%; 97%