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Molecule
Methyl Linolenate
CAS: 301-00-8 · C19H32O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 301-00-8
- Molecular Formula
- C19H32O2
- Molecular Mass
- 292.46 g/mol
Identifiers
CAS Registry Number
301-00-8
SMILES
CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC
InChI Key
DVWSXZIHSUZZKJ-YSTUJMKBSA-N
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-
Names and Synonyms
- Methyl Linolenate Synonym
- 9,12,15-Octadecatrienoic acid, methyl ester, (9Z,12Z,15Z)- Synonym
- Linolenic acid, methyl ester Synonym
- 9,12,15-Octadecatrienoic acid, methyl ester, (Z,Z,Z)- Synonym
- Methyl linolenate Synonym
- Methyl all-cis-9,12,15-octadecatrienoate Synonym
- α-Linolenic acid methyl ester Synonym
- Methyl (9Z,12Z,15Z)-octadecatrienoate Synonym
- Methyl α-linolenate Synonym
- Methyl cis,cis,cis-octadeca-9,12,15-trienoate Synonym
- 9Z,12Z,15Z-Octadecatrienoic acid methyl ester Synonym
- (Z,Z,Z)-9,12,15-Octadecatrienoic acid methyl ester Synonym
- Methyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate Synonym
- Methyl (Z,Z,Z)-9,12,15-octadecatrienoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.46 g/mol | CAS Common Chemistry |
| 292.46299999999997 g/mol | RDKit | |
| 292.463 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8982 g/cm3 @ 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 |
| 5.7489 | RDKit | |
| 5.71 | chempirical lib | |
| Molar Refractivity | 91.28000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 292.240230264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 292.46 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H32O2.
