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Molecule
Betaine Chloride
CAS: 590-46-5 · C5H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 590-46-5
- Molecular Formula
- C5H12ClNO2
- Molecular Mass
- 153.61 g/mol
Identifiers
CAS Registry Number
590-46-5
SMILES
C[N+](C)(C)CC(=O)[O-].Cl
InChI Key
HOPSCVCBEOCPJZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H
Names and Synonyms
- Betaine Chloride Synonym
- Methanaminium, 1-carboxy-N,N,N-trimethyl-, chloride (1:1) Synonym
- Betaine, hydrochloride Synonym
- Methanaminium, 1-carboxy-N,N,N-trimethyl-, chloride Synonym
- Pluchine Synonym
- Acidine Synonym
- Acidol Synonym
- Acidol hydrochloride Synonym
- Betaine chloride Synonym
- Acidin Synonym
- Glycocoll betaine hydrochloride Synonym
- Achylin Synonym
- Acidogeno Synonym
- Acinorm Synonym
- Acipepsol Synonym
- Aciventral forte Synonym
- (Carboxymethyl)trimethylammonium chloride Synonym
- Glycine betaine hydrochloride Synonym
- Rubrine C hydrochloride Synonym
- 1-Carboxy-N,N,N-trimethylmethanaminium chloride Synonym
- Trimethylglycine hydrochloride Synonym
- Trimethylglycine hydrochloride salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.61 g/mol | CAS Common Chemistry |
| 153.609 g/mol | RDKit | |
| 153.606 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(O)C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HOPSCVCBEOCPJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241-242 °C | CAS Common Chemistry |
| Name | Betaine chloride | 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 | 40.129999999999995 Ų | RDKit |
| 40.13 Ų | RDKit | |
| 38.3 Ų | chempirical lib | |
| LogP | -1.1357 | RDKit |
| Molar Refractivity | 35.154399999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 153.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 153.61 g/mol. Edit any field — others recompute live.
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