4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone (CAS 64091-91-4) — formula C10H13N3O2, molecular weight 207.23; category organic chemicals.
| CAS Number | 64091-91-4 |
|---|---|
| Molecular Formula | C10H13N3O2 |
| Molecular Weight | 207.23 |
| Melting Point | 151 to 153 °F (NTP, 1992) |
| LogP | 0.8 |
| Applications | Uses: A constituent of tobacco smoke, [ChemIDplus], NNK has no known use other than as a laboratory chemical., Methods of Manufacturing: ... By reaction of sodium hydroxide and sodium nitrite with 4-(N-methyl)-1-(3-pyridyl)-1-butanone dichloride, One of the products of the reaction of nicotine with nitrite, General Manufacturing Information: NNK is formed by oxidation and nitrosation of nicotine and is produced during the curing of tobacco and in smoking. ... Common cigarette filters considerably reduce the amount of NNK that reaches the smoker. |
| Category | Organic Chemicals |
Documented applications: Uses: A constituent of tobacco smoke, [ChemIDplus], NNK has no known use other than as a laboratory chemical., Methods of Manufacturing: ... By reaction of sodium hydroxide and sodium nitrite with 4-(N-methyl)-1-(3-pyridyl)-1-butanone dichloride, One of the products of the reaction of nicotine with nitrite, General Manufacturing Information: NNK is formed by oxidation and nitrosation of nicotine and is produced during the curing of tobacco and in smoking. ... Common cigarette filters considerably reduce the amount of NNK that reaches the smoker..
4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone is a carbon-based organic compound with CAS registry number 64091-91-4 and molecular formula C10H13N3O2 (molecular weight 207.23), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 64091-91-4
Its molecular formula C10H13N3O2 comprises 10 C, 13 H, 3 N, 2 O atoms.
Also known as: 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone · 4-(N-亚硝基甲基氨基)-1-(3-吡啶基)-1-丁酮
Category: organic chemicals
The CAS registry number of 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone is 64091-91-4.
Molecular formula C10H13N3O2, molecular weight 207.23.
It is also registered under: 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone, 4-(N-亚硝基甲基氨基)-1-(3-吡啶基)-1-丁酮.
Recorded applications: Uses: A constituent of tobacco smoke, [ChemIDplus], NNK has no known use other than as a laboratory chemical., Methods of Manufacturing: ... By reaction of sodium hydroxide and sodium nitrite with 4-(N-methyl)-1-(3-pyridyl)-1-butanone dichloride, One of the products of the reaction of nicotine with nitrite, General Manufacturing Information: NNK is formed by oxidation and nitrosation of nicotine and is produced during the curing of tobacco and in smoking. ... Common cigarette filters considerably reduce the amount of NNK that reaches the smoker..
Category: Organic Chemicals.
Independent reference data for 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone (CAS 64091-91-4), compiled from public chemistry databases.
| CAS Registry Number | 64091-91-4 |
|---|---|
| PubChem CID | 47289 |
| Molecular formula | C10H13N3O2 |
| IUPAC name | N-methyl-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide |
| UNII (FDA) | 7S395EDO61 |
| Molecular Weight | 207.23 |
|---|---|
| XLogP3 | 0.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 207.100776666 |
| Monoisotopic Mass | 207.100776666 |
| Topological Polar Surface Area | 62.6 |
| Heavy Atom Count | 15 |
| Melting Point | 151 to 153 °F (NTP, 1992) |
|---|---|
| Melting Point | 63 °C |
| Melting Point | 64 °C |
| Solubility | 10 to 50 mg/mL at 65.3 °F (NTP, 1992) |
64091-91-4; 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone; 4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE; 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone; DTXSID3020881; N-methyl-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide; 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one; CHEBI:32692; 7S395EDO61; 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one; 4-(methylnitrosoamino)-1-(3-pyridyl)-1-butanone; DTXCID70881; Nicotine-derived nitrosamine ketone; 4-Methylnitrosamino-1,3-pyridyl-1-butanone; 4-n-nitrosomethylamino-1-3-pyridyl-1-butanone; NNK cpd
| Reported hazard statements | H301 (85.7%), H317 (91.8%), H351 (91.8%) |
|---|
H301 (85.7%): Toxic if swallowed [Danger Acute toxicity, oral]
H317 (91.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]
4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone · CAS 64091-91-4 · C10H13N3O2. UNII 7S395EDO61. Melting Point: 151 to 153 °F (NTP, 1992); Melting Point: 63 °C; Melting Point: 64 °C.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.