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Molecule
Choline Hydroxide
CAS: 123-41-1 · C5H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-41-1
- Molecular Formula
- C5H15NO2
- Molecular Mass
- 121.18 g/mol
Identifiers
CAS Registry Number
123-41-1
SMILES
C[N+](C)(C)CCO.[OH-]
InChI Key
KIZQNNOULOCVDM-UHFFFAOYSA-M
InChI
InChI=1S/C5H14NO.H2O/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H2/q+1;/p-1
Names and Synonyms
- Choline Hydroxide Synonym
- Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, hydroxide (1:1) Synonym
- Choline, hydroxide Synonym
- Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, hydroxide Synonym
- Bursine Synonym
- Fagine Synonym
- Gossypine Synonym
- (β-Hydroxyethyl)trimethylammonium hydroxide Synonym
- Luridine Synonym
- Sincaline Synonym
- Sinkalin Synonym
- Sinkaline Synonym
- Vidine Synonym
- (2-Hydroxyethyl)trimethylammonium hydroxide Synonym
- Trimethyl(hydroxyethyl)ammonium hydroxide Synonym
- Trimethyl(2-hydroxyethyl)ammonium hydroxide Synonym
- N,N,N-Trimethyl-N-(2-hydroxyethyl)ammonium hydroxide Synonym
- Cholinium hydroxide Synonym
- N,N,N-Trimethyl-N-hydroxyethylammonium hydroxide Synonym
- 2-Hydroxy-N,N,N-trimethylethanaminium hydroxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.18 g/mol | CAS Common Chemistry |
| 121.17999999999998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Choline_hydroxide | CAS Common Chemistry |
| Canonical SMILES | [OH-].OCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H14NO.H2O/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H2/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=KIZQNNOULOCVDM-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Choline, hydroxide | CAS Common Chemistry |
| Choline hydroxide | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.230000000000004 Ų | RDKit |
| 50.23 Ų | RDKit | |
| LogP | -0.49189999999999984 | RDKit |
| -0.4919 | RDKit | |
| Molar Refractivity | 31.920999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 121.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 121.18 g/mol. Edit any field — others recompute live.
