ethyl (1r,4r)-4-formylcyclohexane-1-carboxylate

• ChemBase ID: 288998
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: O=C([C@H]1CC[C@H](C=O)CC1)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1CC[C@H](CC1)C=O
• InChI: InChI=1S/C10H16O3/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h7-9H,2-6H2,1H3/t8-,9-
• InChIKey: PRZDWMBBAYQZOR-KYZUINATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1r,4r)-4-formylcyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl (1r,4r)-4-formylcyclohexane-1-carboxylate
• Synonyms: (1R,4R)-Ethyl 4-formylcyclohexanecarboxylate

Database IDs

• CAS Number: 104802-53-1
• MDL Number: MFCD12965036
• PubChem SID: 180674529
• PubChem CID: 13548164

CALCULATED PROPERTIES

• Acid pKa: 18.44257
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4569868
• LogD (pH = 7.4): 1.4569868
• Log P: 1.4569868
• Molar Refractivity: 48.6781 cm^3
• Polarizability: 19.279125 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%