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Molecule
Methionine Hydroxy Analog-Calcium
CAS: 4857-44-7 · C5H10CaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4857-44-7
- Molecular Formula
- C5H10CaO3S
- Molecular Mass
- 190.28 g/mol
Identifiers
CAS Registry Number
4857-44-7
SMILES
CSCCC(O)C(=O)O.[Ca]
InChI Key
YQPLPYVXYDIYES-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O3S.Ca/c1-9-3-2-4(6)5(7)8;/h4,6H,2-3H2,1H3,(H,7,8);
Names and Synonyms
- Methionine Hydroxy Analog-Calcium Synonym
- Butanoic acid, 2-hydroxy-4-(methylthio)-, calcium salt (2:1) Synonym
- Butyric acid, 2-hydroxy-4-(methylthio)-, calcium salt (2:1) Synonym
- Calcium α-hydroxy-γ-methylmercaptobutyrate Synonym
- MHA Synonym
- DL-Methioninehydroxyanalog calcium Synonym
- Calcium DL-2-hydroxy-4-methylthiobutyrate Synonym
- Methionine hydroxy analog-calcium Synonym
- Hydan Synonym
- Hydan (methionine hydroxy analog) Synonym
- Calcium DL-α-hydroxy-γ-methylthiobutyrate Synonym
- NSC 1230 Synonym
- Methionine hydroxyl analog calcium salt Synonym
- MHA 84 Synonym
- D-L-α-Hydroxylmethionine calcium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.28 g/mol | CAS Common Chemistry |
| 190.277 g/mol | RDKit | |
| 192.286 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(O)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3S.Ca/c1-9-3-2-4(6)5(7)8;/h4,6H,2-3H2,1H3,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=YQPLPYVXYDIYES-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methionine hydroxy analog-calcium | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.1958000000000002 | RDKit |
| -0.1958 | RDKit | |
| Molar Refractivity | 42.39560000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 189.99765616000002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 190.28 g/mol. Edit any field — others recompute live.
