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

• ChemBase ID: 288994
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: O=C([C@H]1CC[C@H](CO)CC1)OC
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)C(=O)OC
• InChI: InChI=1S/C9H16O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8,10H,2-6H2,1H3/t7-,8-
• InChIKey: KOGYKIDJFOMAOF-ZKCHVHJHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 110928-44-4
• PubChem SID: 180674525
• PubChem CID: 11073869

CALCULATED PROPERTIES

• Acid pKa: 17.64304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96434474
• LogD (pH = 7.4): 0.96434474
• Log P: 0.96434474
• Molar Refractivity: 45.0153 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: 95+%