N-(2-ethylhexyl)-3-methylbenzamide

• ChemBase ID: 300980
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: CCCCC(CC)CNC(=O)c1cccc(c1)C
• Canonical SMILES: CCCCC(CNC(=O)c1cccc(c1)C)CC
• InChI: InChI=1S/C16H25NO/c1-4-6-9-14(5-2)12-17-16(18)15-10-7-8-13(3)11-15/h7-8,10-11,14H,4-6,9,12H2,1-3H3,(H,17,18)
• InChIKey: PVGAZWSAFDFZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylhexyl)-3-methylbenzamide
• IUPAC Traditional name: N-(2-ethylhexyl)-3-methylbenzamide
• Synonyms: N-(2-Ethylhexyl)-3-methylbenzamide

Database IDs

• MDL Number: MFCD03380629

CALCULATED PROPERTIES

• Acid pKa: 15.081261
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.583561
• LogD (pH = 7.4): 4.5835614
• Log P: 4.5835614
• Molar Refractivity: 77.2225 cm^3
• Polarizability: 29.675474 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• 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%