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Ethyl Linoleate
CAS: 544-35-4 | C20H36O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
544-35-4
Molecular Formula:
C20H36O2
Molecular Mass:
308.51 g/mol
Names and Synonyms:
Ethyl Linoleate
9,12-Octadecadienoic acid (9Z,12Z)-, ethyl ester
Linoleic acid, ethyl ester
9,12-Octadecadienoic acid (Z,Z)-, ethyl ester
Ethyl linoleate
Ethyl cis,cis-9,12-octadecadienoate
Mandenol
Ethyl linolate
Ethyl (Z,Z)-9,12-octadecadienoate
Nikkol VF-E
Identifiers:
SMILES:
CCCCC/C=CC/C=CCCCCCCCC(=O)OCC
InChI:
InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-
Key Properties
Boiling Point
193 °C
CAS Common Chemistry
Melting Point
<25 °C
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 | 308.51 g/mol | CAS Common Chemistry |
| 308.506 g/mol | RDKit | |
| 308.271530392 g/mol | RDKit | |
| Boiling Point | 193 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCCCCCC=CCC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11- | CAS Common Chemistry |
| InChI Key | InChIKey=FMMOOAYVCKXGMF-MURFETPASA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Ethyl linoleate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.363000000000007 | RDKit |
| Molar Refractivity | 95.99100000000007 | RDKit |
