ethyl 3-cyclopropyl-3-oxopropanoate

• ChemBase ID: 32048
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C1(CC1)C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C1CC1
• InChI: InChI=1S/C8H12O3/c1-2-11-8(10)5-7(9)6-3-4-6/h6H,2-5H2,1H3
• InChIKey: LFSVADABIDBSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyclopropyl-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-cyclopropyl-3-oxopropanoate
• Synonyms: 3-Cyclopropyl-3-oxo-propionic acid ethyl ester; Ethyl 3-cyclopropyl-3-oxopropanoate; 3-Cyclopropyl-3-oxo-propionic aicd ethyl ester; 3-Cyclopropyl-3-oxo-propionic acid ethyl ester; Ethyl-3-cyclopropyl-3-oxopropionate; 3-环丙基-3-氧代丙酸乙酯

Database IDs

• CAS Number: 24922-02-9
• MDL Number: MFCD00184570
• PubChem SID: 160995355
• PubChem CID: 262979

CALCULATED PROPERTIES

• Acid pKa: 9.78565
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.280984
• LogD (pH = 7.4): 1.2792251
• Log P: 1.2810065
• Molar Refractivity: 39.4558 cm^3
• Polarizability: 15.617719 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >204.8 °F; >96 °C
• Density: 1.058 g/mL at 25 °C
• Refractive Index: n20/D 1.449
• Hydrophobicity(logP): 0.917

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C8H12O3

DETAILS

Sigma Aldrich - 722464

Packaging
1, 5 g in glass bottle