4-(methylnitrosamino)-4-(3-pyridyl)butanal

The Molecular Structure of 4-(N-Nitrosomethylamino)-4-(3-pyridyl)-1-butanal (CAS NO.64091-90-3):

Molecular Formula: C₁₀H₁₃N₃O₂
Molecular Weight: 207.229120 g/mol
IUPAC: N-methyl-N-(4-oxo-1-pyridin-3-ylbutyl)nitrous amide
Appearance: Light Brownish Oil
Index of Refraction: 1.557
Molar Refractivity: 57.66 cm³
Molar Volume: 178.9 cm³
Surface Tension: 44.8 dyne/cm
Density: 1.15 g/cm³
Flash Point: 211.1 °C
Enthalpy of Vaporization: 68 kJ/mol
Boiling Point: 425.4 °C at 760 mmHg Vapour Pressure: 1.92E-07 mmHg at 25°C 
InChI
InChI=1/C10H13N3O2/c1-13(12-15)10(5-3-7-14)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3
Smiles
c1([C@@H](CCC=O)N(N=O)C)cccnc1 
Classification Code: Mutation data/Tumor data/Overall Carcinogenic Evaluation: Group 3

 4-(N-Nitrosomethylamino)-4-(3-pyridyl)-1-butanal (CAS NO.64091-90-3) can be used as a tobacco smoke-derived nitrosamine which is activated by multiple human cytochrome P 450s including the polymorphic human cytochrome P 4502D6.

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 37 ,1985,p. 205.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .

Questionable carcinogen with experimental neoplastigenic and tumorigenic data. When heated to decomposition it emits toxic fumes of NO_x. See also N-NITROSO COMPOUNDS.

 4-(N-Nitrosomethylamino)-4-(3-pyridyl)-1-butanal (CAS NO.64091-90-3) is also called as 4-(Methylnitrosamino)-4-(3-pyridyl)butanal ; 4-(N-Methyl-M-nitrosamino)-4-(3-pyridyl)butanal ; 3-Pyridinebutanal, gamma-(methylnitrosoamino)- ; 4-(N-Methyl-N-nitrosamino)-4-(3-pyridyl)butanal ; 4-(N-Nitroso-N-methylamino)-4-(3-pyridyl)butanal ; 5-22-14-00731 (Beilstein Handbook Reference) ; BRN 0396208 ; NNA ; gamma-(Methylnitrosamino)-3-pyridinebutyraldehyde ; Butanal, 4-(N-methyl-N-nitrosamino)-4-(3-pyridyl)- .