Basic information
- CAS
61424-17-7- Standard SMILES
C=CCN(CCCCO)N=O- InChIKey
DGLIVTKBJCECAC-UHFFFAOYSA-N- Molecular formula
- C7H14N2O2
- Average molar mass
- 158.2 g/mol
- Monoisotopic mass
- 158.10552769
Overview
formed during nitrosation of spermidine; structure given in first source
Names & identifiers
- Preferred name
- 4-Hydroxybutyl-(2-propenyl)nitrosamine
- IUPAC
- N-(4-hydroxybutyl)-N-prop-2-enylnitrous amide
- English name
- 4-hydroxybutyl-(2-propenyl)nitrosamine
- Molecular formula
- C7H14N2O2
- Molecular weight
- 158.2
Names & synonyms
4-Hydroxybutyl-(2-propenyl)nitrosamine61424-17-71-Butanol, 4-(nitroso-2-propenylamino)-DTXSID20210366HBPNRefChem:99296DTXCID20132857BRN 27163454-(Allylnitrosamino)-1-butanol4-Hydroxybutyl(2-propenyl)nitrosamine1-BUTANOL, 4-(ALLYLNITROSAMINO)-AKOS006278173
Show more names
1-Butanol, 4-(nitroso-2-propen-1-ylamino)-
N-(4-Hydroxybutyl)-N-(prop-2-en-1-yl)nitrous amide
Database identifiers
- CAS
61424-17-7- PubChem CID
- 43641
- DTXSID
DTXSID20210366- Nikkaji
- J70.061D
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 117
Physicochemical properties
- Boiling point
- 283.28 °C · 283.28°C (rough estimate)
- Density
- 1.1414 · 1.1414 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…