1-chloro-3-ethylpentan-2-one

• ChemBase ID: 236919
• Molecular Formular: C7H13ClO
• Molecular Mass: 148.63052
• Monoisotopic Mass: 148.06549272
• SMILES: C(=O)(C(CC)CC)CCl
• Canonical SMILES: CCC(C(=O)CCl)CC
• InChI: InChI=1S/C7H13ClO/c1-3-6(4-2)7(9)5-8/h6H,3-5H2,1-2H3
• InChIKey: LUFRRDZERHMSME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-ethylpentan-2-one
• IUPAC Traditional name: 1-chloro-3-ethylpentan-2-one
• Synonyms: 1-chloro-3-ethylpentan-2-one

Database IDs

• MDL Number: MFCD19232681
• PubChem SID: 164292829
• PubChem CID: 20300689

CALCULATED PROPERTIES

• Acid pKa: 16.812344
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.776283
• LogD (pH = 7.4): 2.776283
• Log P: 2.776283
• Molar Refractivity: 39.3514 cm^3
• Polarizability: 15.526563 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%