N-Butyl-N-(2-hydroxybutyl)nitrosamine
Basic information
- CAS
55621-29-9- Standard SMILES
CCCCN(CC(O)CC)N=O- InChIKey
BWHWPDPMUUTEAZ-UHFFFAOYSA-N- Molecular formula
- C8H18N2O2
- Average molar mass
- 174.24 g/mol
- Monoisotopic mass
- 174.13682782
Names & identifiers
- Preferred name
- N-Butyl-N-(2-hydroxybutyl)nitrosamine
- IUPAC
- N-butyl-N-(2-hydroxybutyl)nitrous amide
- English name
- N-Butyl-N-(2-hydroxybutyl)nitrosamine
- Molecular formula
- C8H18N2O2
- Molecular weight
- 174.24
Names & synonyms
N-Butyl-N-(2-hydroxybutyl)nitrosamine55621-29-92-BUTANOL, 1-(BUTYLNITROSOAMINO)-S108M5D91FBRN 2244575N-butyl-N-(2-hydroxybutyl)nitrous amideUNII-S108M5D91FDTXSID70970963AKOS006279327(2-HYDROXYBUTYL)-N-BUTYLNITROSAMINEN-NITROSO-N-(2-HYDROXYBUTYL)BUTYLAMINEQ27288422
Show more names
1-(Butylnitrosoamino)-2-butanol2-BUTANOL,1-(BUTYLNITROSOAMINO)-
Database identifiers
- CAS
55621-29-9- PubChem CID
- 41490
- DTXSID
DTXSID70970963- UNII
- S108M5D91F
- Nikkaji
- J42.083B
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 120
Physicochemical properties
- Boiling point
- 305.23 °C · 305.23°C (rough estimate)
- Density
- 1.0752 · 1.0752 (rough estimate)
- refractive index
- 1.4635 · 1.4635 (estimate)
- pka
- 14.19 · 14.19±0.20(Predicted)
- FDA UNII
- 108 M5D91F · S108M5D91F
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Compound notes
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