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Molecule
Benzyltriethylammonium Hydroxide
CAS: 1836-42-6 · C13H23NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1836-42-6
- Molecular Formula
- C13H23NO
- Molecular Mass
- 209.33 g/mol
Identifiers
CAS Registry Number
1836-42-6
SMILES
CC[N+](CC)(CC)Cc1ccccc1.[OH-]
InChI Key
FKPSBYZGRQJIMO-UHFFFAOYSA-M
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
Names and Synonyms
- Benzyltriethylammonium Hydroxide Common Name
- Benzenemethanaminium, N,N,N-triethyl-, hydroxide (1:1) Synonym
- Ammonium, benzyltriethyl-, hydroxide Synonym
- Benzenemethanaminium, N,N,N-triethyl-, hydroxide Synonym
- Benzyltriethylammonium hydroxide Synonym
- Triethylbenzylammonium hydroxide Synonym
- N-Benzyl-N,N-diethylethanaminium hydroxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.33 g/mol | CAS Common Chemistry |
| 209.33300000000003 g/mol | RDKit | |
| 209.333 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 |
| 2.8863 | RDKit | |
| Molar Refractivity | 63.96520000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 209.177964356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 209.33 g/mol. Edit any field — others recompute live.
