benzyl(butyl)amine

• ChemBase ID: 82213
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: N(Cc1ccccc1)CCCC
• Canonical SMILES: CCCCNCc1ccccc1
• InChI: InChI=1S/C11H17N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3
• InChIKey: HIPXPABRMMYVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(butyl)amine
• IUPAC Traditional name: benzenemethanamine, N-butyl-
• Synonyms: N-n-Butylbenzylamine; N-Benzyl-n-butylamine; N-benzylbutan-1-amine; N-Benzyl-N-butylamine 96%; N-Butylbenzylamine; N-苄基正丁基胺; N-丁基苄胺

Database IDs

• CAS Number: 2403-22-7
• EC Number: 219-287-0
• MDL Number: MFCD00009427
• Beilstein Number: 2081422
• PubChem SID: 24854851; 162069332
• PubChem CID: 75467

CALCULATED PROPERTIES

• Molar Refractivity: 53.1796 cm^3
• Polarizability: 21.137878 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.35936573
• LogD (pH = 7.4): 0.3996406
• Log P: 2.8554935

PROPERTIES

Physical Property

• Boiling Point: 87-89 °C/3 mmHg(lit.); 87-89°C; 87-89°C/3mm
• Flash Point: 201.2 °F; 94 °C; 94°C(201°F)
• Density: 0.911; 0.911 g/mL at 25 °C(lit.)
• Refractive Index: 1.5020; n20/D 1.501(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 20-23-26-36/37/39-45; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5CH2NH(CH2)3CH3