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Methyl Linolenate
CAS: 301-00-8 | C19H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
301-00-8
Molecular Formula:
C19H32O2
Molecular Mass:
292.46 g/mol
Names and Synonyms:
Methyl Linolenate
9,12,15-Octadecatrienoic acid, methyl ester, (9Z,12Z,15Z)-
Linolenic acid, methyl ester
9,12,15-Octadecatrienoic acid, methyl ester, (Z,Z,Z)-
Methyl linolenate
Methyl all-cis-9,12,15-octadecatrienoate
α-Linolenic acid methyl ester
Methyl (9Z,12Z,15Z)-octadecatrienoate
Methyl α-linolenate
Methyl cis,cis,cis-octadeca-9,12,15-trienoate
9Z,12Z,15Z-Octadecatrienoic acid methyl ester
(Z,Z,Z)-9,12,15-Octadecatrienoic acid methyl ester
Methyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate
Methyl (Z,Z,Z)-9,12,15-octadecatrienoate
Identifiers:
SMILES:
CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC
InChI:
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
Key Properties
Boiling Point
182 °C
CAS Common Chemistry
Melting Point
-57 °C
CAS Common Chemistry
Density
0.90 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 | 292.46 g/mol | CAS Common Chemistry |
| 292.46299999999997 g/mol | RDKit | |
| 292.240230264 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8982 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 182 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCCC=CCC=CCC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10- | CAS Common Chemistry |
| InChI Key | InChIKey=DVWSXZIHSUZZKJ-YSTUJMKBSA-N | CAS Common Chemistry |
| Melting Point | -57 °C | CAS Common Chemistry |
| Name | Methyl linolenate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.748900000000005 | RDKit |
| Molar Refractivity | 91.28000000000006 | RDKit |
