3-methyl-N-pentylbenzamide

• ChemBase ID: 300375
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: CCCCCNC(=O)c1cccc(c1)C
• Canonical SMILES: CCCCCNC(=O)c1cccc(c1)C
• InChI: InChI=1S/C13H19NO/c1-3-4-5-9-14-13(15)12-8-6-7-11(2)10-12/h6-8,10H,3-5,9H2,1-2H3,(H,14,15)
• InChIKey: DQFOMLXSBIEIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-pentylbenzamide
• IUPAC Traditional name: 3-methyl-N-pentylbenzamide
• Synonyms: 3-Methyl-N-n-pentylbenzamide

Database IDs

• CAS Number: 330466-41-6
• MDL Number: MFCD01212472

CALCULATED PROPERTIES

• Acid pKa: 15.085092
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3294508
• LogD (pH = 7.4): 3.3294513
• Log P: 3.3294513
• Molar Refractivity: 63.5489 cm^3
• Polarizability: 24.139566 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• 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%