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Molecule
Betaine Monohydrate
CAS: 590-47-6 · C5H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 590-47-6
- Molecular Formula
- C5H13NO3
- Molecular Mass
- 135.16 g/mol
Identifiers
CAS Registry Number
590-47-6
SMILES
C[N+](C)(C)CC(=O)[O-].O
InChI Key
NJZRLXNBGZBREL-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2
Names and Synonyms
- Betaine Monohydrate Synonym
- Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide (1:1) Synonym
- Ammonium, (carboxymethyl)trimethyl-, hydroxide Synonym
- Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide Synonym
- Trimethylglycine hydroxide Synonym
- Carboxymethyltrimethylammonium hydroxide Synonym
- Betaine monohydrate Synonym
- Betaine hydrate Synonym
- Betafin AP Synonym
- 2-(Trimethylammonio)acetate hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.16 g/mol | CAS Common Chemistry |
| 135.16299999999998 g/mol | RDKit | |
| 135.163 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 |
| -2.3822 | RDKit | |
| Molar Refractivity | 31.520199999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 135.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 135.16 g/mol. Edit any field — others recompute live.
