methyl 2-hydroxycyclohexane-1-carboxylate

• ChemBase ID: 109012
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: COC(=O)C1CCCCC1O
• Canonical SMILES: COC(=O)C1CCCCC1O
• InChI: InChI=1S/C8H14O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6-7,9H,2-5H2,1H3
• InChIKey: IAJQZEQYGUQTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxycyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 2-hydroxycyclohexane-1-carboxylate
• Synonyms: 2-CARBOMETHOXYCYCLOHEXANOL; methyl 2-hydroxycyclohexane-1-carboxylate

Database IDs

• CAS Number: 20027-13-8
• MDL Number: MFCD00001459
• PubChem SID: 162095019
• PubChem CID: 97999

CALCULATED PROPERTIES

• Acid pKa: 14.695896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8052395
• LogD (pH = 7.4): 0.8052395
• Log P: 0.8052395
• Molar Refractivity: 40.1305 cm^3
• Polarizability: 16.156979 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.929

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05209524

MP Biomedicals Rare Chemical collection