| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 02:55:09 UTC |
|---|
| Update Date | 2016-11-09 01:13:53 UTC |
|---|
| Accession Number | CHEM008922 |
|---|
| Identification |
|---|
| Common Name | Benzyltrimetylammonium hydroxide |
|---|
| Class | Small Molecule |
|---|
| Description | Benzyltrimethylammonium hydroxide, also known as Triton B or trimethylbenzylammonium hydroxide, is a quaternary ammonium salt that functions as an organic base. It is usually handled as a solution in water or methanol. The compound is colourless, although the solutions often appear yellowish. Commercial samples often have a distinctive fish-like odour, presumably due to the presence of trimethylamine via hydrolysis. |
|---|
| Contaminant Sources | - HPV EPA Chemicals
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Benzyltrimethylammonium methoxide | MeSH | | Benzyltrimethylammonium chloride | MeSH | | Benzyltrimethylammonium propanoate | MeSH | | Benzyltrimethylammonium heptanoate | MeSH | | Benzyltrimethylammonium bromide | MeSH | | Benzyltrimethylammonium acetate | MeSH | | Benzyltrimethylammonium octanoate | MeSH | | Benzyltrimethylammonium formate | MeSH | | Benzyltrimethylammonium butanoate | MeSH | | Benzyltrimethylammonium carbonate (2:1) | MeSH | | Benzyltrimethylammonium nonanoate | MeSH | | Benzyltrimethylammonium hexafluorophosphate (1-) | MeSH | | Benzyltrimethylammonium | MeSH | | Benzyltrimethylammonium iodide | MeSH | | Benzyltrimethylammonium hexanoate | MeSH | | Benzyltrimethylammonium pentanoate | MeSH | | Benzyltrimethylammonium hydroxide | MeSH |
|
|---|
| Chemical Formula | C10H17NO |
|---|
| Average Molecular Mass | 167.252 g/mol |
|---|
| Monoisotopic Mass | 167.131 g/mol |
|---|
| CAS Registry Number | 100-85-6 |
|---|
| IUPAC Name | benzyltrimethylazanium hydroxide |
|---|
| Traditional Name | benzyltrimethylazanium hydroxide |
|---|
| SMILES | [OH-].C[N+](C)(C)CC1=CC=CC=C1 |
|---|
| InChI Identifier | InChI=1S/C10H16N.H2O/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H2/q+1;/p-1 |
|---|
| InChI Key | NDKBVBUGCNGSJJ-UHFFFAOYSA-M |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Phenylmethylamines |
|---|
| Direct Parent | Phenylmethylamines |
|---|
| Alternative Parents | |
|---|
| Substituents | - Phenylmethylamine
- Benzylamine
- Aralkylamine
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organonitrogen compound
- Organic hydroxide
- Amine
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-5ac0265c57d4f23d7b9e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-3900000000-06e069ef082001576200 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-d8c30f2ed2b87fb21191 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-2bf6e9969b9acd631d46 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-0900000000-ed41d3bfc20b83be6601 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-100u-1900000000-f674dbbfe42d5e113bf7 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Benzyltrimethylammonium hydroxide |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 66854 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
