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Molecule
Choline Bicarbonate
CAS: 78-73-9 · C6H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-73-9
- Molecular Formula
- C6H15NO4
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
78-73-9
SMILES
C[N+](C)(C)CCO.O=C([O-])O
InChI Key
DQKGOGJIOHUEGK-UHFFFAOYSA-M
InChI
InChI=1S/C5H14NO.CH2O3/c1-6(2,3)4-5-7;2-1(3)4/h7H,4-5H2,1-3H3;(H2,2,3,4)/q+1;/p-1
Names and Synonyms
- Choline Bicarbonate Common Name
- Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, carbonate (1:1) Synonym
- Choline, carbonate (1:1) (salt) Synonym
- Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, carbonate (1:1) (salt) Synonym
- Choline, hydrogen carbonate Synonym
- Choline bicarbonate Synonym
- (2-Hydroxyethyl)trimethylammonium bicarbonate Synonym
- Hydroxyethyltrimethylammonium bicarbonate Synonym
- Trimethyl(2-hydroxyethyl)ammonium bicarbonate Synonym
- Claprotek CF Synonym
- NSC 163321 Synonym
- Cholinium bicarbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.189 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])O.OCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H14NO.CH2O3/c1-6(2,3)4-5-7;2-1(3)4/h7H,4-5H2,1-3H3;(H2,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=DQKGOGJIOHUEGK-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Choline bicarbonate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.59 Ų | RDKit |
| 78.76 Ų | chempirical lib | |
| LogP | -1.4273999999999984 | RDKit |
| -1.4274 | RDKit | |
| Molar Refractivity | 38.00999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 165.10010796 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.
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MW = 165.19 g/mol. Edit any field — others recompute live.
