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Molecule
Methyl cis-9,cis-12 linoleate
CAS: 112-63-0 · C19H34O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-63-0
- Molecular Formula
- C19H34O2
- Molecular Mass
- 294.48 g/mol
Identifiers
CAS Registry Number
112-63-0
SMILES
CCCCC/C=CC/C=CCCCCCCCC(=O)OC
InChI Key
WTTJVINHCBCLGX-NQLNTKRDSA-N
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-
Names and Synonyms
- Methyl cis-9,cis-12 linoleate Synonym
- Methyl Linoleate Synonym
- 9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester Synonym
- Linoleic acid, methyl ester Synonym
- 9,12-Octadecadienoic acid (Z,Z)-, methyl ester Synonym
- Methyl linoleate Synonym
- Methyl cis,cis-9,12-octadecadienoate Synonym
- Methyl 9-cis,12-cis-octadecadienoate Synonym
- Methyl (Z,Z)-9,12-octadecadienoate Synonym
- Methyl cis-9,cis-12-octadecadienoate Synonym
- Methyl (9Z,12Z)-octadecadienoate Synonym
- (9Z,12Z)-Octadecadienoic acid methyl ester Synonym
- Methyl octadec-9,12-dienoate Synonym
- (9Z,12Z)-9,12-Octadecadienoic acid methyl ester Synonym
- Radia 7062 Synonym
- Methyl (9Z,12Z)-octadeca-9,12-dienoate Synonym
- (Z,Z)-9,12-Octadecadienoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.48 g/mol | CAS Common Chemistry |
| 294.4789999999999 g/mol | RDKit | |
| 294.479 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9043 g/cm3 @ 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 |
| 5.9729 | RDKit | |
| 6.06 | chempirical lib | |
| Molar Refractivity | 91.37400000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7368 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 294.255880328 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 = 294.48 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
