ethyl 1-acetylcyclopentane-1-carboxylate

• ChemBase ID: 71413
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: CC(=O)C1(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1(CCCC1)C(=O)C
• InChI: InChI=1S/C10H16O3/c1-3-13-9(12)10(8(2)11)6-4-5-7-10/h3-7H2,1-2H3
• InChIKey: POZMOHUCPZIZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28247-15-6
• MDL Number: MFCD07787011
• PubChem SID: 162037003
• PubChem CID: 13050135

CALCULATED PROPERTIES

• Acid pKa: 18.357082
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0256224
• LogD (pH = 7.4): 2.0256224
• Log P: 2.0256224
• Molar Refractivity: 48.5319 cm^3
• Polarizability: 19.279125 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: >90%