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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 Mass:
140.18 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+
Key Properties
Boiling Point
195.5 °C
CAS Common Chemistry
Melting Point
95-98 °C
CAS Common Chemistry
Density
0.94 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| 140.083729624 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9405 g/cm3 @ Temp: 15.3 °C | CAS Common Chemistry | |
| Boiling Point | 195.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=OZZYKXXGCOLLLO-TWTPFVCWSA-N | CAS Common Chemistry |
| Melting Point | 95-98 °C | CAS Common Chemistry |
| Name | Ethyl sorbate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6818000000000002 | RDKit |
| Molar Refractivity | 40.58700000000001 | RDKit |
