dibutyl(nitroso)amine

• ChemBase ID: 153436
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: CCCCN(CCCC)N=O
• Canonical SMILES: CCCCN(N=O)CCCC
• InChI: InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3
• InChIKey: YGJHZCLPZAZIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl(nitroso)amine
• IUPAC Traditional name: N-nitrosodibutylamine
• Synonyms: Dibutyl nitrosamine; N-Nitrosodibutylamine; N-Nitrosodibutylamine; N-Nitrosodi-n-butylamine; Dibutylnitrosamine; NDBA; NSC 6830; Nitrosodibutylamine; N-Butyl-N-nitroso-1-butanamine; N-Nitroso-di-n-butylamine; 二丁基亚硝胺; N-亚硝基二丁胺; N-亚硝基二丁胺; N-亚硝基二正丁胺

Database IDs

• CAS Number: 924-16-3
• EC Number: 213-101-1
• MDL Number: MFCD00013892
• PubChem SID: 24867960; 162247575
• PubChem CID: 13542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6859243
• LogD (pH = 7.4): 2.6864057
• Log P: 2.6864119
• Molar Refractivity: 47.7977 cm^3
• Polarizability: 17.931774 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Oil
• Density: 0.9 g/mL(lit.)

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer
• RTECS: EJ4025000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-40
• Safety Statements: 45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C8H18N2O