ethyl 2-formylcyclopropane-1-carboxylate

• ChemBase ID: 150345
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: CCOC(=O)C1CC1C=O
• Canonical SMILES: CCOC(=O)C1CC1C=O
• InChI: InChI=1S/C7H10O3/c1-2-10-7(9)6-3-5(6)4-8/h4-6H,2-3H2,1H3
• InChIKey: MDWXTLNIZCHBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-formylcyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl 2-formylcyclopropane-1-carboxylate
• Synonyms: Ethyl 2-formyl-1-cyclopropanecarboxylate, predominantly trans; 2-甲酰基-1-环丙烷甲酸乙酯，主要为反式

Database IDs

• CAS Number: 20417-61-2
• EC Number: 243-805-4
• MDL Number: MFCD00001285
• PubChem SID: 162244506; 24849667
• PubChem CID: 89334

CALCULATED PROPERTIES

• Acid pKa: 11.6479025
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.12328047
• LogD (pH = 7.4): 0.12325644
• Log P: 0.12328078
• Molar Refractivity: 34.8751 cm^3
• Polarizability: 13.792176 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-65 °C/0.6 mmHg(lit.)
• Flash Point: 184 °F; 84 °C
• Density: 1.074 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.452(lit.)

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Linear Formula: HCOC3H4CO2C2H5

DETAILS

Sigma Aldrich - 157279

Packaging
5, 10 g in glass bottle