64091-91-4

Product Name: 4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE

Formula: C10H13N3O2

Synonyms: 4-(Methylnitrosamino)-1-(3-pyridinyl)-1-butanone;4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone;NNK

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CHEMICAL AND PHYSICAL PROPERTIES SAFETY INFORMATION COMPUTED DESCRIPTORS PRODUCT INTRODUCTION

CHEMICAL AND PHYSICAL PROPERTIES

Physical Description	4-(n-nitroso-n-methylamino)-1-(3-pyridyl)-1-butanone (nnk) is a pale yellow crystalline solid. (NTP, 1992)
Color/Form	Light-yellow crystalline soild
Melting Point	151 to 153 °F (NTP, 1992)
Solubility	10 to 50 mg/mL at 65.3 °F (NTP, 1992)
Density	less than 1 (NTP, 1992)
Decomposition	When heated to decomposition it emits toxic fumes of /nitrogen oxides/.
Kovats Retention Index	1935
Other Experimental Properties	Can be reduced to the secondary alcohol, probably also present in tobacco
Chemical Classes	Nitrogen Compounds -> Nitrosamines

Signal word	Danger
Pictogram(s)	Skull and Crossbones Acute Toxicity GHS06 Health Hazard GHS08
GHS Hazard Statements	H301:Acute toxicity,oral H317:Sensitisation, Skin H351:Carcinogenicity
Precautionary Statement Codes	P201:Obtain special instructions before use. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water.

Molecular Weight	207.23 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	207.100776666 g/mol
Monoisotopic Mass	207.100776666 g/mol
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	221
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

4-(n-nitroso-n-methylamino)-1-(3-pyridyl)-1-butanone (nnk) is a pale yellow crystalline solid. (NTP, 1992)