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Choline Bitartrate
CAS: 87-67-2 | C9H19NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-67-2
Molecular Formula:
C9H19NO7
Molecular Mass:
253.25 g/mol
Names and Synonyms:
Choline Bitartrate
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
Choline, tartrate (1:1) (salt)
Choline tartrate
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with [R-(R*,R*)]-2,3-dihydroxybutanedioic acid (1:1)
Choline, hydrogen tartrate
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with (2R,3R)-2,3-dihydroxybutanedioic acid (1:1)
Tartaric acid, ion(1-), choline
Butanedioic acid, 2,3-dihydroxy-[R-(R*,R*)]-, ion(1-), 2-hydroxy-N,N,N-trimethylethanaminium
Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, ion(1-), 2-hydroxy-N,N,N-trimethylethanaminium
Choline bitartrate
(2-Hydroxyethyl)trimethylammonium bitartrate
Identifiers:
SMILES:
C[N+](C)(C)CCO.O=C([O-])[C@H](O)[C@@H](O)C(=O)O
InChI:
InChI=1S/C5H14NO.C4H6O6/c1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1/t;1-,2-/m.1/s1
Key Properties
Melting Point
148.5 °C
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 | 253.25 g/mol | CAS Common Chemistry |
| 253.251 g/mol | RDKit | |
| 253.116151948 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Choline_bitartrate | CAS Common Chemistry |
| Canonical SMILES | O=C([O-])C(O)C(O)C(=O)O.OCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H14NO.C4H6O6/c1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1/t;1-,2-/m.1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QWJSAWXRUVVRLH-LREBCSMRSA-M | CAS Common Chemistry |
| Melting Point | 148.5 °C | CAS Common Chemistry |
| Name | Choline bitartrate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.12 Ų | RDKit |
| LogP | -3.7723999999999966 | RDKit |
| Molar Refractivity | 54.64160000000004 | RDKit |
