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Molecule
Sodium 2-Ethylhexanoate
CAS: 19766-89-3 · C8H16NaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19766-89-3
- Molecular Formula
- C8H16NaO2
- Molecular Mass
- 167.20 g/mol
Identifiers
CAS Registry Number
19766-89-3
SMILES
CCCCC(CC)C(=O)O.[Na]
InChI Key
JRVKWZTUEHWGRW-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2.Na/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);
Names and Synonyms
- Sodium 2-Ethylhexanoate Common Name
- Hexanoic acid, 2-ethyl-, sodium salt (1:1) Synonym
- Hexanoic acid, 2-ethyl-, sodium salt Synonym
- Sodium 2-ethylhexanoate Synonym
- 2-Ethylcaproic acid sodium salt Synonym
- Sodium 2-ethylcaproate Synonym
- 2-Ethylhexanoic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.20 g/mol | CAS Common Chemistry |
| 167.204 g/mol | RDKit | |
| 168.212 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2.Na/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=JRVKWZTUEHWGRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 2-ethylhexanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9066 | RDKit |
| Molar Refractivity | 46.69580000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 167.104799032 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 = 167.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16NaO2.
