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Choline
CAS: 62-49-7 | C5H14NO+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62-49-7
Molecular Formula:
C5H14NO+
Molecular Weight:
104.17299999999999 g/mol
Names and Synonyms:
Choline
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-
Choline
2-Hydroxy-N,N,N-trimethylethanaminium
Bilineurine
(2-Hydroxyethyl)trimethylammonium
Choline ion
Choline cation
Nanoveson C
Vitamin J
Identifiers:
SMILES:
C[N+](C)(C)CCO
InChI:
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.17299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.10699048808999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.3150999999999999 | RDKit |
| molecular_mass | 104.17 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Choline None | Legacy Database |
| cas-boiling-point | 155-230 °C None | Legacy Database |
| cas-canonical-smile | OCC[N+](C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 None | Legacy Database |
| cas-inchi-key | InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 232-233 °C (decomp) None | Legacy Database |
| cas-name | Choline None | Legacy Database |
| wikipedia-name | Choline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.985199999999985 | RDKit |
