octan-2-yl 2-cyanoacetate

• ChemBase ID: 796476
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: O(C(=O)CC#N)C(C)CCCCCC
• Canonical SMILES: CCCCCCC(OC(=O)CC#N)C
• InChI: InChI=1S/C11H19NO2/c1-3-4-5-6-7-10(2)14-11(13)8-9-12/h10H,3-8H2,1-2H3
• InChIKey: UHQCFCZBVFECRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octan-2-yl 2-cyanoacetate
• IUPAC Traditional name: octan-2-yl 2-cyanoacetate
• Synonyms: Octan-2-yl 2-cyanoacetate; Cyanoacetic acid 1-methylheptyl ester

Database IDs

• CAS Number: 52688-08-1

CALCULATED PROPERTIES

• Acid pKa: 8.980725
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9467623
• LogD (pH = 7.4): 2.9356675
• Log P: 2.9469056
• Molar Refractivity: 54.8316 cm^3
• Polarizability: 21.600834 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%