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Β-Alanine, N-(2,4-Dihydroxy-3,3-Dimethyl-1-Oxobutyl)-, Calcium Salt, Hydrate (2:1:1)
CAS: 63409-48-3 | C9H19CaNO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63409-48-3
Molecular Formula:
C9H19CaNO6
Molecular Mass:
277.33 g/mol
Names and Synonyms:
Β-Alanine, N-(2,4-Dihydroxy-3,3-Dimethyl-1-Oxobutyl)-, Calcium Salt, Hydrate (2:1:1)
β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt, hydrate (2:1:1)
β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), monohydrate, (±)-
β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), monohydrate
Identifiers:
SMILES:
CC(C)(CO)C(O)C(O)=NCCC(=O)O.O.[Ca]
InChI:
InChI=1S/C9H17NO5.Ca.H2O/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;1H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 277.33 g/mol | CAS Common Chemistry |
| 277.3299999999999 g/mol | RDKit | |
| 277.083828308 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=C(O)CCNC(=O)C(O)C(C)(C)CO.O | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO5.Ca.H2O/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SYQWOQFFWAJNPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt, hydrate (2:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 141.85000000000002 Ų | RDKit |
| LogP | -1.4084999999999994 | RDKit |
| Molar Refractivity | 63.42500000000003 | RDKit |
