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Methyl Elaidate
CAS: 1937-62-8 | C19H36O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1937-62-8
Molecular Formula:
C19H36O2
Molecular Mass:
296.50 g/mol
Names and Synonyms:
Methyl Elaidate
9-Octadecenoic acid, methyl ester, (9E)-
Elaidic acid, methyl ester
9-Octadecenoic acid, methyl ester, (E)-
Methyl elaidate
Methyl trans-9-octadecenoate
Methyl 9(E)-octadecenoate
9(E)-Octadecenoic acid methyl ester
trans-Oleic acid methyl ester
Identifiers:
SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)OC
InChI:
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+
Key Properties
Boiling Point
164-165 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
10.75 °C
CAS Common Chemistry
Density
0.88 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 | 296.50 g/mol | CAS Common Chemistry |
| 296.49499999999995 g/mol | RDKit | |
| 296.271530392 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8790 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 164-165 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+ | CAS Common Chemistry |
| InChI Key | InChIKey=QYDYPVFESGNLHU-ZHACJKMWSA-N | CAS Common Chemistry |
| Melting Point | 10.75 °C | CAS Common Chemistry |
| Name | Methyl elaidate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.1969000000000065 | RDKit |
| Molar Refractivity | 91.46800000000007 | RDKit |
