butyl(ethyl)nitrosoamine

• ChemBase ID: 131775
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: CCCCN(CC)N=O
• Canonical SMILES: CCCCN(N=O)CC
• InChI: InChI=1S/C6H14N2O/c1-3-5-6-8(4-2)7-9/h3-6H2,1-2H3
• InChIKey: ZGMCNGHHUQZNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(ethyl)nitrosoamine
• IUPAC Traditional name: N-nitrosoethyl-N-butylamine
• Synonyms: N-Ethyl-N-nitroso-1-butanamine; N-ethyl-N-nitrosobutylamine; Butylethylnitrosamine; Ethyl-n-butylnitrosamine; N-Butyl-N-ethylnitrosamine; N-Ethyl-N-butylnitrosamine; N-Nitroso-N-butyl-N-ethylamine; N-Nitrosoethyl-n-butylamine; Nitrosobutylethylamine; N-Nitroso-N-ethylbutylamine; Ethylbutylnitrosamine; N-Nitroso-N-ethylbutylamine

Database IDs

• CAS Number: 4549-44-4
• MDL Number: MFCD00015379
• PubChem SID: 162226052; 24897493
• PubChem CID: 20680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7188225
• LogD (pH = 7.4): 1.7193145
• Log P: 1.7193208
• Molar Refractivity: 38.6727 cm^3
• Polarizability: 14.25424 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >199.4 °F; >93 °C

Safety Information

• RTECS: EO5075000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

DETAILS

Sigma Aldrich - N1508

包装
10 mL in glass bottle

Toronto Research Chemicals - N525810

A nitrosoamine compound that shows carcinogenic effect.

REFERENCES

• Habib, S., et al.: Oncol. Rep., 5, 965 (1998)