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Ammonium, (carboxymethyl)trimethyl-, hydroxide
CAS: 590-47-6 | C5H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
590-47-6
Molecular Formula:
C5H13NO3
Molecular Weight:
135.16299999999998 g/mol
Names and Synonyms:
Ammonium, (carboxymethyl)trimethyl-, hydroxide
Betaine Monohydrate
Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide (1:1)
Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide
Trimethylglycine hydroxide
Carboxymethyltrimethylammonium hydroxide
Betaine monohydrate
Betaine hydrate
Betafin AP
2-(Trimethylammonio)acetate hydrate
Identifiers:
SMILES:
C[N+](C)(C)CC(=O)[O-].O
InChI:
InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.16299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.089543276 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 71.63 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -2.382199999999998 | RDKit |
| molecular_mass | 135.16 g/mol | Legacy Database |
| cas-canonical-smile | [OH-].O=C(O)C[N+](C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NJZRLXNBGZBREL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Betaine monohydrate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.520199999999985 | RDKit |
