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| CAS No.: | 67557-56-6 |
|---|---|
| Name: | methyl(butyroxymethyl)nitrosamine |
| Molecular Structure: | |
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| Formula: | C6H12N2O3 |
| Molecular Weight: | 160.20 |
| Synonyms: | BUTYRIC ACID,METHYLNITROSAMINO METHYL ESTER; |
| Density: | 1.11g/cm3 |
| Boiling Point: | 267.5°Cat760mmHg |
| Flash Point: | 115.6°C |
| Safety: | Moderately toxic by ingestion. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITROSAMINES. |
| PSA: | 58.97000 |
| LogP: | 0.90040 |
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Chemistry
Molecule structure of N-(1-Butyroxymethyl)methylnitrosamine (CAS NO.67557-56-6):
IUPAC Name: [Methyl(nitroso)amino]methyl butanoate
Molecular Weight: 160.17108 g/mol
Molecular Formula: C6H12N2O3
Density: 1.11 g/cm3
Boiling Point: 267.5 °C at 760 mmHg
Flash Point: 115.6 °C
Index of Refraction: 1.467
Molar Refractivity: 39.92 cm3
Molar Volume: 143.8 cm3
Polarizability: 15.82×10-24 cm3
Surface Tension: 37.2 dyne/cm
Enthalpy of Vaporization: 50.55 kJ/mol
Vapour Pressure: 0.00814 mmHg at 25 °C
XLogP3-AA: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 5
Exact Mass: 160.084792
MonoIsotopic Mass: 160.084792
Topological Polar Surface Area: 59
Heavy Atom Count: 11
Complexity: 138
Canonical SMILES: CCCC(=O)OCN(C)N=O
InChI: InChI=1S/C6H12N2O3/c1-3-4-6(9)11-5-8(2)7-10/h3-5H2,1-2H3
InChIKey: QYSCDYCXQPWICC-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | mmo-sat 1 µmol/plate | ARTODN Archives of Toxicology. 39 (1977),51. | ||
| 2. | orl-rat LD50:800 mg/kg | ZKKOBW Zeitschrift fuer Krebsforschung und Klinische Onkologie. 91 (1978),317. |
Safety Profile
Moderately toxic by ingestion. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITROSAMINES.
Specification
N-(1-Butyroxymethyl)methylnitrosamine (CAS NO.67557-56-6) is also named as Methylamine, N-(1-butyroxymethyl)-N-nitroso- ; N-Nitroso-N-(1-butyroxymethyl)methyl amine ; Butyric acid, methylnitrosamino methyl ester . N-(1-Butyroxymethyl)methylnitrosamine (CAS NO.67557-56-6) is toxic. It will produce toxic nitrogen oxide fumes by heat. So the storage environment should be ventilate, low-temperature and dry.