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Molecule
Choline
CAS: 62-49-7 · C5H14NO+
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62-49-7
- Molecular Formula
- C5H14NO+
- Molecular Mass
- 104.17 g/mol
Identifiers
CAS Registry Number
62-49-7
SMILES
C[N+](C)(C)CCO
InChI Key
OEYIOHPDSNJKLS-UHFFFAOYSA-N
InChI
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
Names and Synonyms
- Choline Synonym
- Ethanaminium, 2-hydroxy-N,N,N-trimethyl- Synonym
- Choline Synonym
- 2-Hydroxy-N,N,N-trimethylethanaminium Synonym
- Bilineurine Synonym
- (2-Hydroxyethyl)trimethylammonium Synonym
- Choline ion Synonym
- Choline cation Synonym
- Nanoveson C Synonym
- Vitamin J Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.17 g/mol | CAS Common Chemistry |
| 104.17299999999999 g/mol | RDKit | |
| 104.173 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 |
| -0.3151 | RDKit | |
| Molar Refractivity | 29.985199999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.10699048808999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 104.17 g/mol. Edit any field — others recompute live.
