4-(N-亚硝基甲基氨基)-1-(3-吡啶基)-1-丁酮（CAS 64091-91-4）：分子式 C10H13N3O2、分子量 207.23。
| CAS号 | 64091-91-4 |
|---|---|
| 分子式 | C10H13N3O2 |
| 分子量 | 207.23 |
| 熔点 | 151 to 153 °F (NTP, 1992) |
| LogP | 0.8 |
| 应用领域 | 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. |
登记用途：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-亚硝基甲基氨基)-1-(3-吡啶基)-1-丁酮 是一种化工化合物，登记 CAS 号为 64091-91-4，分子式 C10H13N3O2（分子量 207.23）。
登记 CAS 号：64091-91-4
其分子式 C10H13N3O2 由 10 个碳、13 个氢、3 个氮、2 个氧 组成。
别名/同义词：4-(N-亚硝基甲基氨基)-1-(3-吡啶基)-1-丁酮 · 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 的 CAS 登记号为 64091-91-4。
分子式 C10H13N3O2，分子量 207.23。
别名/同义词：4-(N-亚硝基甲基氨基)-1-(3-吡啶基)-1-丁酮、4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone。
登记用途：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-亚硝基甲基氨基)-1-(3-吡啶基)-1-丁酮（CAS 64091-91-4）的独立参考数据，整理自公开化学数据库。
| 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.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone