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Molecule
9-Octadecenoic Acid (9Z)-, 2-Methoxyethyl Ester
CAS: 111-10-4 · C21H40O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111-10-4
- Molecular Formula
- C21H40O3
- Molecular Mass
- 340.55 g/mol
Identifiers
CAS Registry Number
111-10-4
SMILES
CCCCCCCC/C=CCCCCCCCC(=O)OCCOC
InChI Key
UFARNTYYPHYLGN-KHPPLWFESA-N
InChI
InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)24-20-19-23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10-
Names and Synonyms
- 9-Octadecenoic Acid (9Z)-, 2-Methoxyethyl Ester Systematic Name
- 9-Octadecenoic acid (9Z)-, 2-methoxyethyl ester Synonym
- Oleic acid, 2-methoxyethyl ester Synonym
- 9-Octadecenoic acid (Z)-, 2-methoxyethyl ester Synonym
- Ethanol, 2-methoxy-, oleate Synonym
- Ethylene glycol monomethyl ether oleate Synonym
- Kapsolat Synonym
- Methoxyethyl oleate Synonym
- 2-Methoxyethyl oleate Synonym
- NSC 403908 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.55 g/mol | CAS Common Chemistry |
| 340.54800000000006 g/mol | RDKit | |
| 340.548 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCOC)CCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)24-20-19-23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10- | CAS Common Chemistry |
| InChI Key | InChIKey=UFARNTYYPHYLGN-KHPPLWFESA-N | CAS Common Chemistry |
| Melting Point | 93.5-94.5 °C | CAS Common Chemistry |
| Name | 9-Octadecenoic acid (9Z)-, 2-methoxyethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 6.213500000000007 | RDKit |
| 6.2135 | RDKit | |
| Molar Refractivity | 102.28700000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 340.29774513999996 g/mol | RDKit |
| Boiling Point | 190-197 °C @ 1.0 Torr | CAS Common Chemistry |
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.
External Resources
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MW = 340.55 g/mol. Edit any field — others recompute live.
