N-Nitrosodiisobutylamine
Basic information
- CAS
997-95-5- Standard SMILES
CC(C)CN(CC(C)C)N=O- InChIKey
XLZCLFRMPCBSDI-UHFFFAOYSA-N- Molecular formula
- C8H18N2O
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.1419132
Names & identifiers
- Preferred name
- N-Nitrosodiisobutylamine
- IUPAC
- N,N-bis(2-methylpropyl)nitrous amide
- English name
- N-NITROSODIISOBUTYLAMINE
- Molecular formula
- C8H18N2O
- Molecular weight
- 158.24
Names & synonyms
N-Nitrosodiisobutylamine997-95-5DmdpnDiisobutylnitrosamineDiisobutylnitrosoamineN,N-DiisobutylnitrosamineNitrosodiisobutylamineDiisobutylamine, N-nitroso-NSC 1342,2'-DimethyldipropylnitrosoamineDi-iso-butylnitrosamine1-Propanamine, 2-methyl-N-(2-methylpropyl)-N-nitroso-
Show more names
N,N-disobutylisoamiden-nitroso-diisobutylamin
N-Nitrosodi-iso-butylamineN-Nitroso-2,2'-dimethyldi-n-propylamineDIPROPYLAMINE, 2,2'-DIMETHYL-N-NITROSO-EINECS 213-644-4N-Nitroso-di-iso-butylamineBRN 1760696NSC-1340T0982G912
Database identifiers
- CAS
997-95-5- PubChem CID
- 13829
- DTXSID
DTXSID90244219- ChEMBL
CHEMBL352481- UNII
- 0T0982G912
- EC Number
- 213-644-4
- Nikkaji
- J1.754J
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 103
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrosamines
LogP2.39
Vapor Pressure0.04 [mmHg]
Physicochemical properties
- Boiling point
- 237.7 · 237.7±9.0℃ (760 Torr)
- Density
- 0.92 · 0.92±0.1 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.454 · 1.4540 (estimate)
- Flash point
- 97.5 · 97.5±18.7℃
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer, Under Inert Atmosphere
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- pka
- -3.55 · -3.55±0.70(Predicted)
- form
- Oil
- color
- Colourless to Light Yellow
- Stability
- Light Sensitive
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, P317, 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationRegulation (EC) No 257/2010
Hazards SummaryCauses hemorrhage and other blood changes in subcutaneous lethal-dose studies of hamsters (LD50 = 5,600 mg/kg); [RTECS] A skin and strong eye irritant; Harmful by ingestion; [Ark Pharm MSDS] See NITROSAMINES.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07
- Hazard statements
- H350-H332-H302
- Precautionary statements
- P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesN-Nitrosodiisobutylamine is a nitrosoamine compound that shows carcinogenic effect.
Suppliers
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Related reactions
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Compound notes
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