Basic information
- CAS
68107-26-6- Standard SMILES
CCCCCCCCCCCN(C)N=O- InChIKey
TZBWQIWBMMBFBF-UHFFFAOYSA-N- Molecular formula
- C12H26N2O
- Average molar mass
- 214.35 g/mol
- Monoisotopic mass
- 214.20451346
Overview
structure
Names & identifiers
- Preferred name
- N-Methyl-N-nitroso-1-undecanamine
- IUPAC
- N-methyl-N-undecylnitrous amide
- English name
- N-nitrosomethylundecylamine
- Molecular formula
- C12H26N2O
- Molecular weight
- 214.35
Names & synonyms
NitrosomethylundecylamineN-Nitrosomethylundecylamine68107-26-6C1N4D091I9DTXSID9021055RefChem:830863DTXCID601055N-Methyl-N-nitroso-1-undecanamineN-methyl-N-undecylnitrous amideN-methyl-N-nitrosoundecan-1-amineN-Methyl-N-nitrosoundecylamineUndecylamine, N-methyl-N-nitroso-
Show more names
N-Methyl-N-undecylnitrosoamine1-Undecanamine, N-methyl-N-nitroso-
BRN 2249271nitroso-methyl-n-undecylamineUNII-C1N4D091I9CHEMBL161903Q27275061
Database identifiers
- CAS
68107-26-6- PubChem CID
- 129276
- DTXSID
DTXSID9021055- ChEMBL
CHEMBL161903- UNII
- C1N4D091I9
- Nikkaji
- J1.138J
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 140
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrosamines
Physicochemical properties
- Boiling point
- 354.5 °C · 354.5°C (rough estimate)
- Density
- 0.944 · 0.9440 (rough estimate)
- refractive index
- 1.456 · 1.4560 (estimate)
- pka
- -3.44 · -3.44±0.70(Predicted)
- FDA UNII
- 1 N4D091I9 · C1N4D091I9
- Toxicity
- 5600 mg/kg/30W-I:CAR · TDLo orl-rat: 5600 mg/kg/30W-I:CAR CALEDQ5,209,78
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationHazard Traits - Carcinogenicity
Hazards SummarySee NITROSAMINES.
Safety data
- Toxicity
- TDLo orl-rat: 5600 mg/kg/30W-I:CAR CALEDQ5,209,78
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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