Basic information
- CAS
62018-92-2- Standard SMILES
CCCCN(CCC(=O)O)N=O- InChIKey
OAGWFRXOYCBVLF-UHFFFAOYSA-N- Molecular formula
- C7H14N2O3
- Average molar mass
- 174.2 g/mol
- Monoisotopic mass
- 174.10044231
Names & identifiers
- Preferred name
- beta-ALANINE, N-BUTYL-N-NITROSO-
- IUPAC
- 3-[butyl(nitroso)amino]propanoic acid
- English name
- N-Butyl-N-(2-carboxyethyl)nitrosamine
- Molecular formula
- C7H14N2O3
- Molecular weight
- 174.2
Names & synonyms
beta-ALANINE, N-BUTYL-N-NITROSO-62018-92-23-[butyl(nitroso)amino]propanoic acidBRN 2250318DTXSID60211074AKOS006275906N-Butyl-N-nitroso-β-alanineN-Butyl-N-(2-carboxyethyl)nitrosaminePropanoic acid, 3-(butylnitrosoamino)-
Database identifiers
- CAS
62018-92-2- PubChem CID
- 43873
- DTXSID
DTXSID60211074- Nikkaji
- J74.964H
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 150
Physicochemical properties
- Boiling point
- 305.17 °C · 305.17°C (rough estimate)
- Density
- 1.2227 · 1.2227 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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