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Molecule
Β-Alanine, N-(2,4-Dihydroxy-3,3-Dimethyl-1-Oxobutyl)-, Calcium Salt (2:1)
CAS: 6381-63-1 · C9H17CaNO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6381-63-1
- Molecular Formula
- C9H17CaNO5
- Molecular Mass
- 259.32 g/mol
Identifiers
CAS Registry Number
6381-63-1
SMILES
CC(C)(CO)C(O)C(O)=NCCC(=O)O.[Ca]
InChI Key
ZIWNLPKLQFDFEU-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO5.Ca/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);
Names and Synonyms
- Β-Alanine, N-(2,4-Dihydroxy-3,3-Dimethyl-1-Oxobutyl)-, Calcium Salt (2:1) Systematic Name
- β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1) Synonym
- Pantothenic acid, calcium salt (2:1), DL- Synonym
- β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), (±)- Synonym
- Racemic calcium pantothenate Synonym
- Calcium DL-pantothenate Synonym
- DL-Calcium pantothenate Synonym
- Bis[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoyloxy]calcium Synonym
- Calcium bis[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate] Synonym
- Calcium 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.32 g/mol | CAS Common Chemistry |
| 259.31499999999994 g/mol | RDKit | |
| 259.315 g/mol | RDKit | |
| 261.331 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)CCNC(=O)C(O)C(C)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO5.Ca/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); | CAS Common Chemistry |
| InChI Key | InChIKey=ZIWNLPKLQFDFEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 110.35000000000001 Ų | RDKit |
| 110.35 Ų | RDKit | |
| LogP | -0.5838000000000001 | RDKit |
| -0.5838 | RDKit | |
| Molar Refractivity | 59.81120000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 259.07326362400005 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.
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MW = 259.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17CaNO5.
