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Sodium Sorbate
CAS: 7757-81-5 | C6H8NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7757-81-5
Molecular Formula:
C6H8NaO2
Molecular Weight:
135.118 g/mol
Names and Synonyms:
Sodium Sorbate
2,4-Hexadienoic acid, sodium salt (1:1), (2E,4E)-
Sorbic acid, sodium salt
2,4-Hexadienoic acid, sodium salt, (E,E)-
2,4-Hexadienoic acid, sodium salt, (2E,4E)-
Sodium sorbate
Sodium α-trans-γ-trans-sorbate
Sodium (E,E)-2,4-hexadienoate
(E,E)-2,4-Hexadienoic acid sodium salt
E 201
Identifiers:
SMILES:
C/C=C/C=C/C(=O)O.[Na]
InChI:
InChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/b3-2+,5-4+;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 135.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sodium_sorbate None | Legacy Database |
| cas-canonical-smile | [Na].O=C(O)C=CC=CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/b3-2+,5-4+; None | Legacy Database |
| cas-inchi-key | InChIKey=MFLWRTCTNOMXBI-STWYSWDKSA-N None | Legacy Database |
| cas-name | Sodium sorbate None | Legacy Database |
| wikipedia-name | Sodium sorbate None | Legacy Database |
| LogP | 0.8225 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.118 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.04219877600002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.343799999999995 | RDKit |
