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Molecule
1-Monolinolein
CAS: 2277-28-3 · C21H38O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2277-28-3
- Molecular Formula
- C21H38O4
- Molecular Mass
- 354.53 g/mol
Identifiers
CAS Registry Number
2277-28-3
SMILES
CCCCC/C=CC/C=CCCCCCCCC(=O)OCC(O)CO
InChI Key
WECGLUPZRHILCT-HZJYTTRNNA-N
InChI
InChI=1/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
Names and Synonyms
- 1-Monolinolein Systematic Name
- 9,12-Octadecadienoic acid (9Z,12Z)-, 2,3-dihydroxypropyl ester Synonym
- Linolein, 1-mono- Synonym
- 9,12-Octadecadienoic acid (Z,Z)-, 2,3-dihydroxypropyl ester Synonym
- α-Glyceryl linoleate Synonym
- 1-Monolinolein Synonym
- Glycerol 1-monolinolate Synonym
- 1-Glyceryl linoleate Synonym
- Oleinate 288 Synonym
- α-Monolinolein Synonym
- 1-Linoleylglycerol Synonym
- 1-Monolinoleoyl-rac-glycerol Synonym
- (±)-2,3-Dihydroxypropyl 9(Z),12(Z)-octadecadienoate Synonym
- 2,3-Dihydroxypropyl linoleate Synonym
- 3-O-(9Z,12Z-Octadecadienoyl)glycerol Synonym
- 1-O-(9Z,12Z-Octadecadienoyl)glycerol Synonym
- (9Z,12Z)-2,3-Dihydroxypropyl octadecadienoate Synonym
- 1-Monolinoleoyl-rac-glycerol Synonym
- 1-Linoleoyl-rac-glycerol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.53 g/mol | CAS Common Chemistry |
| 354.531 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(O)CO)CCCCCCCC=CCC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9- | CAS Common Chemistry |
| InChI Key | InChIKey=WECGLUPZRHILCT-HZJYTTRNNA-N | CAS Common Chemistry |
| Melting Point | 14-15 °C | CAS Common Chemistry |
| Name | 1-Monolinolein | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 4.696300000000005 | RDKit |
| 4.6963 | RDKit | |
| Molar Refractivity | 103.40960000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7619 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 354.27700969599994 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 = 354.53 g/mol. Edit any field — others recompute live.
