1-chloro-3-methylpentan-2-one

• ChemBase ID: 236917
• Molecular Formular: C6H11ClO
• Molecular Mass: 134.60394
• Monoisotopic Mass: 134.04984265
• SMILES: C(=O)(C(CC)C)CCl
• Canonical SMILES: CCC(C(=O)CCl)C
• InChI: InChI=1S/C6H11ClO/c1-3-5(2)6(8)4-7/h5H,3-4H2,1-2H3
• InChIKey: ARWXDFAVJKUFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19232336
• PubChem SID: 164292827
• PubChem CID: 12466576

CALCULATED PROPERTIES

• Acid pKa: 16.845903
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3317144
• LogD (pH = 7.4): 2.3317144
• Log P: 2.3317144
• Molar Refractivity: 34.7504 cm^3
• Polarizability: 13.693709 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%