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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 Mass:
104.17 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
Key Properties
Boiling Point
155-230 °C
CAS Common Chemistry
Melting Point
232-233 °C (decomp)
CAS Common Chemistry
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 | 104.17 g/mol | CAS Common Chemistry |
| 104.17299999999999 g/mol | RDKit | |
| 104.10699048808999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Choline | CAS Common Chemistry |
| Boiling Point | 155-230 °C | CAS Common Chemistry |
| Canonical SMILES | OCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=OEYIOHPDSNJKLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232-233 °C (decomp) | CAS Common Chemistry |
| Name | Choline | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | -0.3150999999999999 | RDKit |
| Molar Refractivity | 29.985199999999985 | RDKit |
