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

• ChemBase ID: 259004
• Molecular Formular: C12H22O3
• Molecular Mass: 214.30128
• Monoisotopic Mass: 214.15689456
• SMILES: C1(C(CCC(C1)C)C(C)C)OC(=O)CO
• Canonical SMILES: OCC(=O)OC1CC(C)CCC1C(C)C
• InChI: InChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-12(14)7-13/h8-11,13H,4-7H2,1-3H3
• InChIKey: FMATXKUIGQODAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)cyclohexyl 2-hydroxyacetate
• IUPAC Traditional name: 2-isopropyl-5-methylcyclohexyl 2-hydroxyacetate
• Synonyms: 5-methyl-2-(propan-2-yl)cyclohexyl 2-hydroxyacetate

Database IDs

• MDL Number: MFCD08443445
• PubChem SID: 164314914
• PubChem CID: 16770157

CALCULATED PROPERTIES

• Acid pKa: 13.126942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2881505
• LogD (pH = 7.4): 2.2881496
• Log P: 2.2881505
• Molar Refractivity: 58.299 cm^3
• Polarizability: 23.493502 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 3.49

Product Information

• Purity: 95%