2-cyano-N-hexylacetamide

• ChemBase ID: 34590
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: N#CCC(=O)NCCCCCC
• Canonical SMILES: CCCCCCNC(=O)CC#N
• InChI: InChI=1S/C9H16N2O/c1-2-3-4-5-8-11-9(12)6-7-10/h2-6,8H2,1H3,(H,11,12)
• InChIKey: DCCCNVZBXUDMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-hexylacetamide
• IUPAC Traditional name: 2-cyano-N-hexylacetamide
• Synonyms: 2-Cyano-N-hexylacetamide

Database IDs

• CAS Number: 52493-37-5
• MDL Number: MFCD01349558
• PubChem SID: 160997897
• PubChem CID: 4379529

CALCULATED PROPERTIES

• Acid pKa: 8.49536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3561639
• LogD (pH = 7.4): 1.3231627
• Log P: 1.3566014
• Molar Refractivity: 47.7616 cm^3
• Polarizability: 18.36098 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.224

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%