Methyl(butyroxymethyl)nitrosamine
Basic information
- CAS
67557-56-6- Standard SMILES
CCCC(=O)OCN(C)N=O- InChIKey
QYSCDYCXQPWICC-UHFFFAOYSA-N- Molecular formula
- C6H12N2O3
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.08479225
Names & identifiers
- Preferred name
- Methyl(butyroxymethyl)nitrosamine
- IUPAC
- [methyl(nitroso)amino]methyl butanoate
- English name
- methyl(butyroxymethyl)nitrosamine
- Molecular formula
- C6H12N2O3
- Molecular weight
- 160.17
Names & synonyms
Methyl(butyroxymethyl)nitrosamine67557-56-6DTXSID50217888NNMBRefChem:158061DTXCID001403791-(N-methyl-N-nitrosamino)methyl butyrate[methyl(nitroso)amino]methyl butanoateN-(1-Butyroxymethyl)methylnitrosamineN-Nitroso-N-(1-butyroxymethyl)methyl amineMethylamine, N-(1-butyroxymethyl)-N-nitroso-BUTYRIC ACID, METHYLNITROSAMINO METHYL ESTER
Show more names
Butanoic acid methyl(nitroso)aminomethyl ester
Database identifiers
- CAS
67557-56-6- PubChem CID
- 49929
- DTXSID
DTXSID50217888- Nikkaji
- J77.604A
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Boiling point
- 286.06 °C · 286.06°C (rough estimate)
- Density
- 1.2751 · 1.2751 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- pka
- -8.3 · -8.30±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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