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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 Weight:
117.14799999999998 g/mol
Names and Synonyms:
Trimethylglycine
Methanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt
Betaine
Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt
Ammonium compounds, substituted, (carboxymethyl)trimethyl-, hydroxide, inner salt
α-Earleine
Glycine, trimethylbetaine
Glycine betaine
Glycocoll betaine
Lycine
Oxyneurine
Trimethylglycine
Trimethylglycocoll
Glycylbetaine
(Carboxymethyl)trimethylammonium hydroxide inner salt
Abromine
Loramine AMB 13
Rubrine C
(Trimethylammonio)acetate
Aminocoat
N,N,N-Trimethylglycine
Aquadew AN 100
FinnStim
Betafin BCR
Greenstim
Betafin
Betafin BP
Cystadane
Betafin BP 20
Trimethylbetaine
Fencaijian
Bluestim
Auqadew AN 100
Genecare OSMS BA
Intracell
2-(Trimethylazaniumyl)acetate
Genencare OSMS BA
Identifiers:
SMILES:
C[N+](C)(C)CC(=O)[O-]
InChI:
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 117.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trimethylglycine None | Legacy Database |
| cas-canonical-smile | O=C([O-])C[N+](C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 293 °C (decomp) None | Legacy Database |
| cas-name | Betaine None | Legacy Database |
| wikipedia-name | Trimethylglycine None | Legacy Database |
| LogP | -1.5574999999999983 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.14799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.906399999999987 | RDKit |
