rel-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate

• ChemBase ID: 800311
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: [C@@H]1([C@@H](CCCC1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C9H16O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7-8,10H,2-6H2,1H3/t7-,8-/m1/s1
• InChIKey: WOGRTPJVNNCUKN-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
• IUPAC Traditional name: rel-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
• Synonyms: trans-2-Hydroxy-cyclohexanecarboxylic acid ethyl ester

Database IDs

• CAS Number: 6125-55-9

CALCULATED PROPERTIES

• Acid pKa: 14.695881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1620475
• LogD (pH = 7.4): 1.1620474
• Log P: 1.1620475
• Molar Refractivity: 44.8791 cm^3
• Polarizability: 17.987812 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%