4-(Methylnitrosoamino)-1-(3-Pyridinyl)-1-Butanone
[CAS# 64091-91-4]

Identification

• Classification: Analytical chemistry >> Standard >> Food and beverage standards
• Name: 4-(Methylnitrosoamino)-1-(3-Pyridinyl)-1-Butanone
• Synonyms: N-Methyl-N-[4-Oxo-4-(3-Pyridyl)Butyl]Nitrous Amide; N-[4-Keto-4-(3-Pyridyl)Butyl]-N-Methyl-Nitrous Amide; N-Methyl-N-(4-Oxo-4-Pyridin-3-Yl-Butyl)Nitrous Amide
• Molecular Formula: C₁₀H₁₃N₃O₂
• Molecular Weight: 207.23
• CAS Registry Number: 64091-91-4
• SMILES: C1=NC=CC=C1C(CCCN(C)N=O)=O
• InChI: 1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
• InChIKey: FLAQQSHRLBFIEZ-UHFFFAOYSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Melting point: 71-73°C (Expl.)
• Boiling point: 423.9±25.0°C at 760 mmHg (Cal.)
• Flash point: 210.2±23.2°C (Cal.)

Safety Data

• Safety Code: S53;S45
• Risk Code: R45
• Hazard Symbol: T
• Safety Description: HIGHLY TOXIC

References

• (1): P. M. Clayton, A. Cunningham and J. D. H. van Heemst. Quantification of four tobacco-specific nitrosamines in cigarette filter tips using liquid chromatography-tandem mass spectrometry, Anal. Methods, 2010, 2, 1085.