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Molecule
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
Identifiers
CAS Registry Number
63409-48-3
SMILES
CC(C)(CO)C(O)C(O)=NCCC(=O)O.O.[Ca]
InChI Key
SYQWOQFFWAJNPD-UHFFFAOYSA-N
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
Names and Synonyms
- Β-Alanine, N-(2,4-Dihydroxy-3,3-Dimethyl-1-Oxobutyl)-, Calcium Salt, Hydrate (2:1:1) Systematic Name
- β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt, hydrate (2:1:1) Synonym
- β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), monohydrate, (±)- Synonym
- β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.33 g/mol | CAS Common Chemistry |
| 277.3299999999999 g/mol | RDKit | |
| 279.346 g/mol | chempirical lib | |
| 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 |
| 141.85 Ų | RDKit | |
| LogP | -1.4084999999999994 | RDKit |
| -1.4085 | RDKit | |
| Molar Refractivity | 63.42500000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 277.083828308 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.
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MW = 277.33 g/mol. Edit any field — others recompute live.
