methyl 2-(4-hydroxycyclohexyl)acetate

• ChemBase ID: 243177
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(CC1CCC(CC1)O)OC
• Canonical SMILES: COC(=O)CC1CCC(CC1)O
• InChI: InChI=1S/C9H16O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h7-8,10H,2-6H2,1H3
• InChIKey: FUDUBAPFCNGJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-hydroxycyclohexyl)acetate
• IUPAC Traditional name: methyl 2-(4-hydroxycyclohexyl)acetate
• Synonyms: methyl 2-(4-hydroxycyclohexyl)acetate; (4-Hydroxy-cyclohexyl)-acetic acid methyl ester

Database IDs

• CAS Number: 99183-13-8
• MDL Number: MFCD11040586
• PubChem SID: 164299087
• PubChem CID: 12698499

CALCULATED PROPERTIES

• Acid pKa: 18.082508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8379335
• LogD (pH = 7.4): 0.83793354
• Log P: 0.83793354
• Molar Refractivity: 44.8596 cm^3
• Polarizability: 17.987812 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.745

Product Information

• Purity: 95%; 97%