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Molecule
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
Identifiers
CAS Registry Number
100-85-6
SMILES
C[N+](C)(C)Cc1ccccc1.[OH-]
InChI Key
NDKBVBUGCNGSJJ-UHFFFAOYSA-M
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
Names and Synonyms
- Benzyltrimethylammonium Hydroxide Common Name
- Benzenemethanaminium, N,N,N-trimethyl-, hydroxide (1:1) Synonym
- Ammonium, benzyltrimethyl-, hydroxide Synonym
- Benzyltrimethylammonium hydroxide Synonym
- Benzenemethanaminium, N,N,N-trimethyl-, hydroxide Synonym
- Triton B Synonym
- Trimethylbenzylammonium hydroxide Synonym
- N-Benzyltrimethylammonium hydroxide Synonym
- Sumquat 2311 Synonym
- N,N,N-Trimethylbenzenemethanaminium hydroxide Synonym
- BTMAH 40 Synonym
- N,N,N-Trimethyl-N-benzylammonium hydroxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.25 g/mol | CAS Common Chemistry |
| 167.25199999999998 g/mol | RDKit | |
| 167.252 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 167.131014164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 167.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17NO.
