5-methyl-2-(propan-2-yl)cyclohexyl 2-chloroacetate

• ChemBase ID: 229254
• Molecular Formular: C12H21ClO2
• Molecular Mass: 232.74694
• Monoisotopic Mass: 232.12300759
• SMILES: C1(C(CCC(C1)C)C(C)C)OC(=O)CCl
• Canonical SMILES: ClCC(=O)OC1CC(C)CCC1C(C)C
• InChI: InChI=1S/C12H21ClO2/c1-8(2)10-5-4-9(3)6-11(10)15-12(14)7-13/h8-11H,4-7H2,1-3H3
• InChIKey: XHQPKRVACXDVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)cyclohexyl 2-chloroacetate
• IUPAC Traditional name: 2-isopropyl-5-methylcyclohexyl 2-chloroacetate
• Synonyms: Chloro-acetic acid 2-isopropyl-5-methyl-cyclohexyl ester

Database IDs

• MDL Number: MFCD00040700
• PubChem SID: 164285164
• PubChem CID: 2770196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6427424
• LogD (pH = 7.4): 3.6427424
• Log P: 3.6427424
• Molar Refractivity: 61.35 cm^3
• Polarizability: 24.701387 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 66°C
• Hydrophobicity(logP): 4.292

Product Information

• Purity: 95%