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

• ChemBase ID: 288995
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: O=C([C@H]1CC[C@H](C=O)CC1)OC
• Canonical SMILES: COC(=O)[C@@H]1CC[C@H](CC1)C=O
• InChI: InChI=1S/C9H14O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h6-8H,2-5H2,1H3/t7-,8-
• InChIKey: LARSGJZNVQJRMD-ZKCHVHJHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54274-80-5
• MDL Number: MFCD12965033
• PubChem SID: 180674526
• PubChem CID: 11252253

CALCULATED PROPERTIES

• Acid pKa: 18.442575
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1001788
• LogD (pH = 7.4): 1.1001788
• Log P: 1.1001788
• Molar Refractivity: 43.9295 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%