ethyl 1-acetylcyclobutane-1-carboxylate

• ChemBase ID: 71412
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: CC(=O)C1(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCC1)C(=O)C
• InChI: InChI=1S/C9H14O3/c1-3-12-8(11)9(7(2)10)5-4-6-9/h3-6H2,1-2H3
• InChIKey: RMXJKLCXYPHSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-acetylcyclobutane-1-carboxylate
• IUPAC Traditional name: ethyl 1-acetylcyclobutane-1-carboxylate
• Synonyms: Ethyl 1-acetylcyclobutane-1-carboxylate

Database IDs

• CAS Number: 126290-87-7
• MDL Number: MFCD07787010
• PubChem SID: 162037002
• PubChem CID: 12116588

CALCULATED PROPERTIES

• Acid pKa: 18.357063
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5810536
• LogD (pH = 7.4): 1.5810536
• Log P: 1.5810536
• Molar Refractivity: 43.9309 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%