Basic information
- CAS
89367-15-7- Standard SMILES
CC(=O)CCNCN=O- InChIKey
JQITYOMGMPUHKZ-UHFFFAOYSA-N- Molecular formula
- C5H10N2O2
- Average molar mass
- 130.15 g/mol
- Monoisotopic mass
- 130.07422757
Names & identifiers
- Preferred name
- N-Nitrosomethyl(3-oxobutyl)amine
- IUPAC
- 4-(nitrosomethylamino)butan-2-one
- English name
- 2-Butanone, 4-[(nitrosomethyl)amino]- (9CI)
- Molecular formula
- C5H10N2O2
- Molecular weight
- 130.15
Names & synonyms
N-Nitrosomethyl(3-oxobutyl)amine89367-15-7M-3-OB4-(Methylnitrosamino)-2-butanone2-Butanone, 4-(methylnitrosamino)-2-Butanone, 4-((nitrosomethyl)amino)-23I63HV9R82-Butanone, 4-[(nitrosomethyl)amino]-RefChem:1640154-(nitrosomethylamino)butan-2-oneN-Nitrosomethyl-(3-oxobutyl)amineCCRIS 470
Show more names
2-Butanone, 4-[(nitrosomethyl)amino]- (9CI)
4-[(nitrosomethyl)amino]butan-2-oneUNII-23I63HV9R8orb1985530DTXSID401008772AKOS040753301DB-269892T33708Q27253756
Database identifiers
- CAS
89367-15-7- PubChem CID
- 128952
- DTXSID
DTXSID401008772- UNII
- 23I63HV9R8
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 58.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- Boiling point
- 240.83 °C · 240.83°C (rough estimate)
- Density
- 1.2268 · 1.2268 (rough estimate)
- refractive index
- 1.4954 · 1.4954 (estimate)
- pka
- 5.056 · 5.056±0.20(predicted)
- FDA UNII
- 23 I63HV9R8 · 23I63HV9R8
Chemistry & industry
Suppliers1 total
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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