cyclohexyl 2-cyanoacetate

• ChemBase ID: 253105
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: N#CCC(=O)OC1CCCCC1
• Canonical SMILES: N#CCC(=O)OC1CCCCC1
• InChI: InChI=1S/C9H13NO2/c10-7-6-9(11)12-8-4-2-1-3-5-8/h8H,1-6H2
• InChIKey: YESQLMJPTKPRSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl 2-cyanoacetate
• IUPAC Traditional name: cyclohexyl 2-cyanoacetate
• Synonyms: cyclohexyl cyanoacetate

Database IDs

• CAS Number: 52688-11-6
• MDL Number: MFCD00014293
• PubChem SID: 164309015
• PubChem CID: 96357

CALCULATED PROPERTIES

• Acid pKa: 8.980721
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6718528
• LogD (pH = 7.4): 1.6607502
• Log P: 1.6719962
• Molar Refractivity: 43.7504 cm^3
• Polarizability: 17.209942 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.466

Product Information

• Purity: 95%