ethyl (1r,4r)-4-(hydroxymethyl)cyclohexane-1-carboxylate

• ChemBase ID: 288997
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: O=C([C@H]1CC[C@H](CO)CC1)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1CC[C@H](CC1)CO
• InChI: InChI=1S/C10H18O3/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h8-9,11H,2-7H2,1H3/t8-,9-
• InChIKey: ZVWQHGKXYFSVEU-KYZUINATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1r,4r)-4-(hydroxymethyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl (1r,4r)-4-(hydroxymethyl)cyclohexane-1-carboxylate
• Synonyms: (1R,4R)-Ethyl 4-(hydroxymethyl)cyclohexanecarboxylate

Database IDs

• CAS Number: 104802-52-0
• MDL Number: MFCD12965035
• PubChem SID: 180674528
• PubChem CID: 13548163

CALCULATED PROPERTIES

• Acid pKa: 17.64304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3211527
• LogD (pH = 7.4): 1.3211527
• Log P: 1.3211527
• Molar Refractivity: 49.7639 cm^3
• Polarizability: 19.82119 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%