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Benzyltrimethylammonium Hydroxide
CAS: 100-85-6 | C10H17NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
100-85-6
Molecular Formula:
C10H17NO
Molecular Mass:
167.25 g/mol
Names and Synonyms:
Benzyltrimethylammonium Hydroxide
Benzenemethanaminium, N,N,N-trimethyl-, hydroxide (1:1)
Ammonium, benzyltrimethyl-, hydroxide
Benzyltrimethylammonium hydroxide
Benzenemethanaminium, N,N,N-trimethyl-, hydroxide
Triton B
Trimethylbenzylammonium hydroxide
N-Benzyltrimethylammonium hydroxide
Sumquat 2311
N,N,N-Trimethylbenzenemethanaminium hydroxide
BTMAH 40
N,N,N-Trimethyl-N-benzylammonium hydroxide
Identifiers:
SMILES:
C[N+](C)(C)Cc1ccccc1.[OH-]
InChI:
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
Key Properties
Melting Point
80 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.25 g/mol | CAS Common Chemistry |
| 167.25199999999998 g/mol | RDKit | |
| 167.131014164 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyltrimethylammonium_hydroxide | CAS Common Chemistry |
| Canonical SMILES | [OH-].C=1C=CC(=CC1)C[N+](C)(C)C | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=NDKBVBUGCNGSJJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | Benzyltrimethylammonium hydroxide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.0 Ų | RDKit |
| LogP | 1.716 | RDKit |
| Molar Refractivity | 50.11420000000005 | RDKit |
