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Choline Hydroxide
CAS: 123-41-1 | C5H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-41-1
Molecular Formula:
C5H15NO2
Molecular Mass:
121.18 g/mol
Names and Synonyms:
Choline Hydroxide
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, hydroxide (1:1)
Choline, hydroxide
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, hydroxide
Bursine
Fagine
Gossypine
(β-Hydroxyethyl)trimethylammonium hydroxide
Luridine
Sincaline
Sinkalin
Sinkaline
Vidine
(2-Hydroxyethyl)trimethylammonium hydroxide
Trimethyl(hydroxyethyl)ammonium hydroxide
Trimethyl(2-hydroxyethyl)ammonium hydroxide
N,N,N-Trimethyl-N-(2-hydroxyethyl)ammonium hydroxide
Cholinium hydroxide
N,N,N-Trimethyl-N-hydroxyethylammonium hydroxide
2-Hydroxy-N,N,N-trimethylethanaminium hydroxide
Identifiers:
SMILES:
C[N+](C)(C)CCO.[OH-]
InChI:
InChI=1S/C5H14NO.H2O/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;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 | 121.18 g/mol | CAS Common Chemistry |
| 121.17999999999998 g/mol | RDKit | |
| 121.11027872 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 |
| LogP | -0.49189999999999984 | RDKit |
| Molar Refractivity | 31.920999999999985 | RDKit |
