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Methyl Linoleate
CAS: 112-63-0 | C19H34O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-63-0
Molecular Formula:
C19H34O2
Molecular Mass:
294.48 g/mol
Names and Synonyms:
Methyl Linoleate
9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester
Linoleic acid, methyl ester
9,12-Octadecadienoic acid (Z,Z)-, methyl ester
Methyl linoleate
Methyl cis,cis-9,12-octadecadienoate
Methyl cis-9,cis-12 linoleate
Methyl 9-cis,12-cis-octadecadienoate
Methyl (Z,Z)-9,12-octadecadienoate
Methyl cis-9,cis-12-octadecadienoate
Methyl (9Z,12Z)-octadecadienoate
(9Z,12Z)-Octadecadienoic acid methyl ester
Methyl octadec-9,12-dienoate
(9Z,12Z)-9,12-Octadecadienoic acid methyl ester
Radia 7062
Methyl (9Z,12Z)-octadeca-9,12-dienoate
(Z,Z)-9,12-Octadecadienoic acid methyl ester
Identifiers:
SMILES:
CCCCC/C=CC/C=CCCCCCCCC(=O)OC
InChI:
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
Key Properties
Boiling Point
215 °C
CAS Common Chemistry
Melting Point
-35 °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 | 294.48 g/mol | CAS Common Chemistry |
| 294.4789999999999 g/mol | RDKit | |
| 294.255880328 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9043 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 215 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCCC=CCC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10- | CAS Common Chemistry |
| InChI Key | InChIKey=WTTJVINHCBCLGX-NQLNTKRDSA-N | CAS Common Chemistry |
| Melting Point | -35 °C | CAS Common Chemistry |
| Name | Methyl linoleate | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 5.972900000000005 | RDKit |
| Molar Refractivity | 91.37400000000007 | RDKit |
