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Betaine Monohydrate
CAS: 17146-86-0 | C5H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17146-86-0
Molecular Formula:
C5H13NO3
Molecular Mass:
135.16 g/mol
Names and Synonyms:
Betaine Monohydrate
Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide (1:1)
Ammonium, (carboxymethyl)trimethyl-, hydroxide
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.16 g/mol | CAS Common Chemistry |
| 135.16299999999998 g/mol | RDKit | |
| 135.089543276 g/mol | RDKit | |
| Canonical SMILES | [OH-].O=C(O)C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NJZRLXNBGZBREL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Betaine monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.63 Ų | RDKit |
| LogP | -2.382199999999998 | RDKit |
| Molar Refractivity | 31.520199999999985 | RDKit |
