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Molecule
N,N-Dimethylethanolamine Bitartrate
CAS: 5988-51-2 · C8H17NO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5988-51-2
- Molecular Formula
- C8H17NO7
- Molecular Mass
- 239.22 g/mol
Identifiers
CAS Registry Number
5988-51-2
SMILES
CN(C)CCO.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
UIEGYKVRCKDVKQ-LREBCSMRSA-N
InChI
InChI=1S/C4H11NO.C4H6O6/c1-5(2)3-4-6;5-1(3(7)8)2(6)4(9)10/h6H,3-4H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
Names and Synonyms
- N,N-Dimethylethanolamine Bitartrate Synonym
- Ethanol, 2-(dimethylamino)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) Synonym
- Ethanol, 2-(dimethylamino)-, tartrate (1:1) Synonym
- Ethanol, 2-(dimethylamino)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- Ethanol, 2-(dimethylamino)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- Dimethylaminoethanol bitartrate Synonym
- N,N-Dimethylethanolamine-tartaric acid salt Synonym
- 2-Dimethylaminoethanol tartrate Synonym
- 2-Dimethylaminoethanol bitartrate Synonym
- Deanol bitartrate Synonym
- Liparon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.22 g/mol | CAS Common Chemistry |
| 239.22400000000002 g/mol | RDKit | |
| 239.224 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N,N-Dimethylethanolamine_bitartrate | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.OCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NO.C4H6O6/c1-5(2)3-4-6;5-1(3(7)8)2(6)4(9)10/h6H,3-4H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UIEGYKVRCKDVKQ-LREBCSMRSA-N | CAS Common Chemistry |
| Name | Dimethylaminoethanol bitartrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.53 Ų | RDKit |
| 138.3 Ų | chempirical lib | |
| LogP | -2.5822999999999987 | RDKit |
| -2.5823 | RDKit | |
| Molar Refractivity | 52.92500000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 239.100501884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 239.22 g/mol. Edit any field — others recompute live.
