gamma-Butenyl-(beta-propenyl)nitrosamine
Basic information
- CAS
54746-50-8- Standard SMILES
C=CCCN(CC=C)N=O- InChIKey
KYOHAYUKUQXZOQ-UHFFFAOYSA-N- Molecular formula
- C7H12N2O
- Average molar mass
- 140.18 g/mol
- Monoisotopic mass
- 140.09496301
Overview
principal volatile nitrosamine formed in the nitrosation of spermidine or spermine
Names & identifiers
- Preferred name
- gamma-Butenyl-(beta-propenyl)nitrosamine
- IUPAC
- N-but-3-enyl-N-prop-2-enylnitrous amide
- English name
- gamma-butenyl-(beta-propenyl)nitrosamine
- Molecular formula
- C7H12N2O
- Molecular weight
- 140.18
Names & synonyms
54746-50-8gamma-Butenyl-(beta-propenyl)nitrosamine3-butenyl(2-propenyl)nitrosamine3-Buten-1-amine, N-nitroso-N-2-propenyl-DTXSID50203206RefChem:142281DTXCID10125697N-Allyl-N-nitroso-3-butenylamineN-but-3-enyl-N-prop-2-enylnitrous amideBRN 20741613-Butenyl-(2-propenyl)-N-nitrosamineN-Nitroso-N-Allyl-3-Buten-1-Amine
Show more names
N-Nitroso-N-allylbut-3-en-1-amine3-Buten-1-amine, N-nitroso-N-2-propen-1-yl-
3-BUTENYLAMINE, N-ALLYL-N-NITROSO-N-(But-3-en-1-yl)-N-(prop-2-en-1-yl)nitrous amide
Database identifiers
- CAS
54746-50-8- PubChem CID
- 41167
- DTXSID
DTXSID50203206- Nikkaji
- J70.103C
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 123
Physicochemical properties
- Boiling point
- 256.7 °C · 256.7°C (rough estimate)
- Density
- 1.0897 · 1.0897 (rough estimate)
- refractive index
- 1.488 · 1.4880 (estimate)
- pka
- -4.71 · -4.71±0.70(Predicted)
Chemistry & industry
Applications
Uses3-Butenyl(2-propenyl)nitrosamine is the principal volatile nitrosamine formed in the nitrosation of spermidine or spermine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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