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Name |
4-(N-Nitrosomethylamino)-4-(3-pyridyl)-1-butanal |
EINECS | N/A |
CAS No. | 64091-90-3 | Density | 1.1933 (rough estimate) |
PSA | 62.63000 | LogP | 1.71500 |
Solubility | N/A | Melting Point |
N/A |
Formula | C10H13 N3 O2 | Boiling Point | 346.25°C (rough estimate) |
Molecular Weight | 207.232 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Questionable carcinogen with experimental neoplastigenic and tumorigenic data. When heated to decomposition it emits toxic fumes of NOx. See also N-NITROSO COMPOUNDS. | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-(N-Methyl-N-nitrosamino)-4-(3-pyridyl)-1-butanal;4-(N-Methyl-N-nitrosamino)-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 NOx. 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)- .