ethyl 8-chloro-6-oxooctanoate

• ChemBase ID: 164485
• Molecular Formular: C10H17ClO3
• Molecular Mass: 220.69318
• Monoisotopic Mass: 220.08662208
• SMILES: C(=O)(CCCCC(=O)CCCl)OCC
• Canonical SMILES: ClCCC(=O)CCCCC(=O)OCC
• InChI: InChI=1S/C10H17ClO3/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h2-8H2,1H3
• InChIKey: NPJCCMWYKLAISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-chloro-6-oxooctanoate
• IUPAC Traditional name: ethyl 8-chloro-6-oxooctanoate
• Synonyms: 8-Chloro-6-oxo-octanoic Acid Ethyl Ester

Database IDs

• CAS Number: 50628-91-6
• PubChem SID: 162258620
• PubChem CID: 39744

CALCULATED PROPERTIES

• Acid pKa: 18.939962
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0973384
• LogD (pH = 7.4): 2.0973384
• Log P: 2.0973384
• Molar Refractivity: 55.2604 cm^3
• Polarizability: 21.867517 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: Yellowish Red Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C374940

Intermediate in the synthesis of Lipoic Acid and its derivatives.