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Molecule
Ethyl Linolenate
CAS: 1191-41-9 · C20H34O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1191-41-9
- Molecular Formula
- C20H34O2
- Molecular Mass
- 306.49 g/mol
Identifiers
CAS Registry Number
1191-41-9
SMILES
CC/C=CC/C=CC/C=CCCCCCCCC(=O)OCC
InChI Key
JYYFMIOPGOFNPK-AGRJPVHOSA-N
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-
Names and Synonyms
- Ethyl Linolenate Common Name
- 9,12,15-Octadecatrienoic acid, ethyl ester, (9Z,12Z,15Z)- Synonym
- Linolenic acid, ethyl ester Synonym
- 9,12,15-Octadecatrienoic acid, ethyl ester, (Z,Z,Z)- Synonym
- Ethyl linolenate Synonym
- Ethyl cis,cis,cis-9,12,15-octadecatrienoate Synonym
- Ethyl α-linolenate Synonym
- Ethyl (Z,Z,Z)-9,12,15-octadecatrienoate Synonym
- Ethyl linolenoate Synonym
- (Z,Z,Z)-9,12,15-Octadecatrienoic acid ethyl ester Synonym
- (Z,Z,Z)-9,12,15-Octadecatrienoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.49 g/mol | 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 |
| 6.139 | RDKit | |
| 6.1 | chempirical lib | |
| Molar Refractivity | 95.89700000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 306.255880328 g/mol | RDKit |
| Boiling Point | 197 °C @ 6.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
External Resources
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MW = 306.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H34O2.
