2-methylpropyl 5-chloro-2,2-dimethylpentanoate

• ChemBase ID: 813311
• Molecular Formular: C11H21ClO2
• Molecular Mass: 220.73624
• Monoisotopic Mass: 220.12300759
• SMILES: C(CCC(C(=O)OCC(C)C)(C)C)Cl
• Canonical SMILES: ClCCCC(C(=O)OCC(C)C)(C)C
• InChI: InChI=1S/C11H21ClO2/c1-9(2)8-14-10(13)11(3,4)6-5-7-12/h9H,5-8H2,1-4H3
• InChIKey: KPAZLWVDWUAYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 5-chloro-2,2-dimethylpentanoate
• IUPAC Traditional name: 2-methylpropyl 5-chloro-2,2-dimethylpentanoate
• Synonyms: ISOBUTYL 5-CHLORO-2,2-DIMETHYLVALERATE

Database IDs

• CAS Number: 109232-37-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7734385
• LogD (pH = 7.4): 3.7734385
• Log P: 3.7734385
• Molar Refractivity: 59.0411 cm^3
• Polarizability: 23.58282 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%