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Molecule
Trimethylglycine
CAS: 107-43-7 · C5H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 107-43-7
- Molecular Formula
- C5H11NO2
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
107-43-7
SMILES
C[N+](C)(C)CC(=O)[O-]
InChI Key
KWIUHFFTVRNATP-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
Names and Synonyms
- Trimethylglycine Synonym
- Methanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt Synonym
- Betaine Synonym
- Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt Synonym
- Ammonium compounds, substituted, (carboxymethyl)trimethyl-, hydroxide, inner salt Synonym
- α-Earleine Synonym
- Glycine, trimethylbetaine Synonym
- Glycine betaine Synonym
- Glycocoll betaine Synonym
- Lycine Synonym
- Oxyneurine Synonym
- Trimethylglycine Synonym
- Trimethylglycocoll Synonym
- Glycylbetaine Synonym
- (Carboxymethyl)trimethylammonium hydroxide inner salt Synonym
- Abromine Synonym
- Loramine AMB 13 Synonym
- Rubrine C Synonym
- (Trimethylammonio)acetate Synonym
- Aminocoat Synonym
- N,N,N-Trimethylglycine Synonym
- Aquadew AN 100 Synonym
- FinnStim Synonym
- Betafin BCR Synonym
- Greenstim Synonym
- Betafin Synonym
- Betafin BP Synonym
- Cystadane Synonym
- Betafin BP 20 Synonym
- Trimethylbetaine Synonym
- Fencaijian Synonym
- Bluestim Synonym
- Auqadew AN 100 Synonym
- Genecare OSMS BA Synonym
- Intracell Synonym
- 2-(Trimethylazaniumyl)acetate Synonym
- Genencare OSMS BA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.14799999999998 g/mol | RDKit | |
| 117.148 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trimethylglycine | CAS Common Chemistry |
| Canonical SMILES | O=C([O-])C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 293 °C (decomp) | CAS Common Chemistry |
| Name | Betaine | CAS Common Chemistry |
| Trimethylglycine | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| 40.13 Ų | RDKit | |
| 38.3 Ų | chempirical lib | |
| LogP | -1.5574999999999983 | RDKit |
| -1.5575 | RDKit | |
| Molar Refractivity | 27.906399999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 117.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2.
