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Molecule
Sodium Valerate
CAS: 6106-41-8 · C5H10NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6106-41-8
- Molecular Formula
- C5H10NaO2
- Molecular Mass
- 125.12 g/mol
Identifiers
CAS Registry Number
6106-41-8
SMILES
CCCCC(=O)O.[Na]
InChI Key
RWSZDLPYUAAMDO-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2.Na/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H,6,7);
Names and Synonyms
- Sodium Valerate Synonym
- Pentanoic acid, sodium salt (1:1) Synonym
- Valeric acid, sodium salt Synonym
- Pentanoic acid, sodium salt Synonym
- Sodium valerate Synonym
- Sodium pentanoate Synonym
- Sodium n-pentanoate Synonym
- Sodium n-valerate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.12 g/mol | CAS Common Chemistry |
| 125.12299999999998 g/mol | RDKit | |
| 125.123 g/mol | RDKit | |
| 126.131 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2.Na/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=RWSZDLPYUAAMDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | Sodium valerate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8804000000000001 | RDKit |
| 0.8804 | RDKit | |
| Molar Refractivity | 32.91479999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 125.05784884 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 = 125.12 g/mol. Edit any field — others recompute live.
