3-chloro-4-oxopentyl acetate

• ChemBase ID: 158992
• Molecular Formular: C7H11ClO3
• Molecular Mass: 178.61344
• Monoisotopic Mass: 178.03967189
• SMILES: CC(=O)C(CCOC(=O)C)Cl
• Canonical SMILES: CC(=O)OCCC(C(=O)C)Cl
• InChI: InChI=1S/C7H11ClO3/c1-5(9)7(8)3-4-11-6(2)10/h7H,3-4H2,1-2H3
• InChIKey: LQKQGYIKTRJVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-oxopentyl acetate
• IUPAC Traditional name: 3-chloro-4-oxopentyl acetate
• Synonyms: 3-Chloro-5-acetoxy-2-pentanone; 3-Chloro-4-oxopentyl Acetate; 3-Chloro-3-acetopropyl Acetate; 3-Chloro-5-hydroxy-2-pentanone Acetate; 5-Acetoxy-3-chloro-2-pentanone

Database IDs

• CAS Number: 13051-49-5
• PubChem SID: 162253127
• PubChem CID: 114447

CALCULATED PROPERTIES

• Acid pKa: 16.49064
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.66656303
• LogD (pH = 7.4): 0.66656303
• Log P: 0.66656303
• Molar Refractivity: 41.0025 cm^3
• Polarizability: 16.404818 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil