methyl 4-hydroxycyclohexane-1-carboxylate

• ChemBase ID: 84676
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: O=C(C1CCC(CC1)O)OC
• Canonical SMILES: COC(=O)C1CCC(CC1)O
• InChI: InChI=1S/C8H14O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6-7,9H,2-5H2,1H3
• InChIKey: HYDYVXROZHFTGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxycyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 4-hydroxycyclohexane-1-carboxylate
• Synonyms: 4-(Methoxycarbonyl)cyclohexan-1-ol; 1-Hydroxy-4-(methoxycarbonyl)cyclohexane; Methyl 4-hydroxycyclohexane-1-carboxylate; Methyl 4-hydroxycyclohexanecarboxylate

Database IDs

• CAS Number: 17449-76-2
• MDL Number: MFCD00729087
• PubChem SID: 162071792
• PubChem CID: 87117

CALCULATED PROPERTIES

• Acid pKa: 18.156404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.649332
• LogD (pH = 7.4): 0.64933205
• Log P: 0.64933205
• Molar Refractivity: 40.2845 cm^3
• Polarizability: 16.156979 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%