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Ethyl Linolenate
CAS: 1191-41-9 | C20H34O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1191-41-9
Molecular Formula:
C20H34O2
Molecular Mass:
306.49 g/mol
Names and Synonyms:
Ethyl Linolenate
9,12,15-Octadecatrienoic acid, ethyl ester, (9Z,12Z,15Z)-
Linolenic acid, ethyl ester
9,12,15-Octadecatrienoic acid, ethyl ester, (Z,Z,Z)-
Ethyl linolenate
Ethyl cis,cis,cis-9,12,15-octadecatrienoate
Ethyl α-linolenate
Ethyl (Z,Z,Z)-9,12,15-octadecatrienoate
Ethyl linolenoate
(Z,Z,Z)-9,12,15-Octadecatrienoic acid ethyl ester
(Z,Z,Z)-9,12,15-Octadecatrienoic acid ethyl ester
Identifiers:
SMILES:
CC/C=CC/C=CC/C=CCCCCCCCC(=O)OCC
InChI:
InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-
Key Properties
Boiling Point
197 °C @ Press: 6.5 Torr
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 | 306.49 g/mol | CAS Common Chemistry |
| 306.255880328 g/mol | RDKit | |
| Boiling Point | 197 °C @ Press: 6.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCCCCCC=CCC=CCC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11- | CAS Common Chemistry |
| InChI Key | InChIKey=JYYFMIOPGOFNPK-AGRJPVHOSA-N | CAS Common Chemistry |
| Name | Ethyl linolenate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.1390000000000065 | RDKit |
| Molar Refractivity | 95.89700000000006 | RDKit |
