ethyl 5-chloropentanoate

• ChemBase ID: 112531
• Molecular Formular: C7H13ClO2
• Molecular Mass: 164.62992
• Monoisotopic Mass: 164.06040734
• SMILES: CCOC(=O)CCCCCl
• Canonical SMILES: ClCCCCC(=O)OCC
• InChI: InChI=1S/C7H13ClO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3
• InChIKey: JHPBGAORCOXWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloropentanoate
• IUPAC Traditional name: ethyl 5-chloropentanoate
• Synonyms: ETHYL-omega-CHLORO VALERATE

Database IDs

• PubChem SID: 162106731
• PubChem CID: 520032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7869427
• LogD (pH = 7.4): 1.7869427
• Log P: 1.7869427
• Molar Refractivity: 40.97 cm^3
• Polarizability: 16.255007 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224541

MP Biomedicals Rare Chemical collection