Basic information
- CAS
51938-12-6- Standard SMILES
CCCN(CCCCO)N=O- InChIKey
UWWNOBIHFJLOSY-UHFFFAOYSA-N- Molecular formula
- C7H16N2O2
- Average molar mass
- 160.21 g/mol
- Monoisotopic mass
- 160.12117776
Overview
structure
Names & identifiers
- Preferred name
- Propyl(4-hydroxybutyl)nitrosamine
- IUPAC
- N-(4-hydroxybutyl)-N-propylnitrous amide
- English name
- N-Nitroso-N-propyl-(4-hydroxybutyl)amine
- Molecular formula
- C7H16N2O2
- Molecular weight
- 160.21
Names & synonyms
51938-12-6Propyl(4-hydroxybutyl)nitrosamineDTXSID40199902RefChem:176525DTXCID60122393N-Nitroso-n-propyl-(4-hydroxybutyl)amine4-[nitroso(propyl)amino]butan-1-olN-(4-hydroxybutyl)-N-propylnitrous amideN-Propyl-N-(4-hydroxybutyl)nitrosaminePHBNCCRIS 12534-(Propylnitrosamino)-1-butanol
Show more names
1-Butanol, 4-(nitrosopropylamino)-
BRN 22429921-BUTANOL, 4-(PROPYLNITROSAMINO)-CHEMBL163674SCHEMBL306003584-(N-Nitroso-propylamino)-1-butanolAKOS006278694EBC-395082DB-298820
Database identifiers
- CAS
51938-12-6- PubChem CID
- 40184
- DTXSID
DTXSID40199902- ChEMBL
CHEMBL163674- EC Number
- 883-256-3
Properties
Computed structural properties
- XLogP
- 0.5
- 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
- 98.4
Physicochemical properties
- Boiling point
- 286.12 °C · 286.12°C (rough estimate)
- Density
- 1.1034 · 1.1034 (rough estimate)
- refractive index
- 1.4665 · 1.4665 (estimate)
- Toxicity
- 20 mmol/plate · mma-sat 20 mmol/plate CNREA8 37,399,77
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Toxicity
- mma-sat 20 mmol/plate CNREA8 37,399,77
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…