N-hexyl-3-methylbenzamide

• ChemBase ID: 300837
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: CCCCCCNC(=O)c1cccc(c1)C
• Canonical SMILES: CCCCCCNC(=O)c1cccc(c1)C
• InChI: InChI=1S/C14H21NO/c1-3-4-5-6-10-15-14(16)13-9-7-8-12(2)11-13/h7-9,11H,3-6,10H2,1-2H3,(H,15,16)
• InChIKey: YDRYQLGZSXFHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-3-methylbenzamide
• IUPAC Traditional name: N-hexyl-3-methylbenzamide
• Synonyms: N-n-Hexyl-3-methylbenzamide

Database IDs

• CAS Number: 349403-63-0
• MDL Number: MFCD01217156

CALCULATED PROPERTIES

• Acid pKa: 15.085092
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7740197
• LogD (pH = 7.4): 3.77402
• Log P: 3.77402
• Molar Refractivity: 68.1499 cm^3
• Polarizability: 25.984638 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%