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Benzyltriethylammonium Hydroxide
CAS: 1836-42-6 | C13H23NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1836-42-6
Molecular Formula:
C13H23NO
Molecular Mass:
209.33 g/mol
Names and Synonyms:
Benzyltriethylammonium Hydroxide
Benzenemethanaminium, N,N,N-triethyl-, hydroxide (1:1)
Ammonium, benzyltriethyl-, hydroxide
Benzenemethanaminium, N,N,N-triethyl-, hydroxide
Benzyltriethylammonium hydroxide
Triethylbenzylammonium hydroxide
N-Benzyl-N,N-diethylethanaminium hydroxide
Identifiers:
SMILES:
CC[N+](CC)(CC)Cc1ccccc1.[OH-]
InChI:
InChI=1S/C13H22N.H2O/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H2/q+1;/p-1
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 | 209.33 g/mol | CAS Common Chemistry |
| 209.33300000000003 g/mol | RDKit | |
| 209.177964356 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyltriethylammonium_hydroxide | CAS Common Chemistry |
| Canonical SMILES | [OH-].C=1C=CC(=CC1)C[N+](CC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H22N.H2O/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H2/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FKPSBYZGRQJIMO-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Benzyltriethylammonium hydroxide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.0 Ų | RDKit |
| LogP | 2.886300000000001 | RDKit |
| Molar Refractivity | 63.96520000000005 | RDKit |
