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Molecule
(+)-Pantothenic Acid
CAS: 79-83-4 · C9H17NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-83-4
- Molecular Formula
- C9H17NO5
- Molecular Mass
- 219.24 g/mol
Identifiers
CAS Registry Number
79-83-4
SMILES
CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O
InChI Key
GHOKWGTUZJEAQD-ZETCQYMHSA-N
InChI
InChI=1S/C9H17NO5/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)/t7-/m0/s1
Names and Synonyms
- (+)-Pantothenic Acid Common Name
- β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]- Synonym
- Pantothenic acid, D- Synonym
- β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)- Synonym
- N-[(2R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-β-alanine Synonym
- Chick antidermatitis factor Synonym
- (+)-Pantothenic acid Synonym
- Vitamin B5 Synonym
- Pantothenic acid Synonym
- D-Pantothenic acid Synonym
- D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanine Synonym
- (D)-(+)-Pantothenic acid Synonym
- (R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.24 g/mol | CAS Common Chemistry |
| 219.23699999999997 g/mol | RDKit | |
| 219.237 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCNC(=O)C(O)C(C)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO5/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)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GHOKWGTUZJEAQD-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | (+)-Pantothenic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | -0.20300000000000012 | RDKit |
| -0.203 | RDKit | |
| Molar Refractivity | 54.05720000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 219.110672644 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.
External Resources
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MW = 219.24 g/mol. Edit any field — others recompute live.
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