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Ethyl Sorbate
CAS: 2396-84-1 | C8H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2396-84-1
Molecular Formula:
C8H12O2
Molecular Weight:
140.182 g/mol
Names and Synonyms:
Ethyl Sorbate
2,4-Hexadienoic acid, ethyl ester, (2E,4E)-
Sorbic acid, ethyl ester
2,4-Hexadienoic acid, ethyl ester, (E,E)-
Ethyl 2,4-hexadienoate
Ethyl sorbate
(E,E)-Ethyl 2,4-hexadienoate
NSC 8874
Ethyl (2E,4E)-hexa-2,4-dienoate
Identifiers:
SMILES:
C/C=C/C=C/C(=O)OCC
InChI:
InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.182 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6818000000000002 | RDKit |
| molecular_mass | 140.18 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 195.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC)C=CC=CC None | Legacy Database |
| cas-density | 0.9405 g/cm3 @ Temp: 15.3 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+ None | Legacy Database |
| cas-inchi-key | InChIKey=OZZYKXXGCOLLLO-TWTPFVCWSA-N None | Legacy Database |
| cas-melting-point | 95-98 °C None | Legacy Database |
| cas-name | Ethyl sorbate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.58700000000001 | RDKit |
