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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
Names and Synonyms:
1-Monolinolein
9,12-Octadecadienoic acid (9Z,12Z)-, 2,3-dihydroxypropyl ester
Linolein, 1-mono-
9,12-Octadecadienoic acid (Z,Z)-, 2,3-dihydroxypropyl ester
α-Glyceryl linoleate
1-Monolinolein
Glycerol 1-monolinolate
1-Glyceryl linoleate
Oleinate 288
α-Monolinolein
1-Linoleylglycerol
1-Monolinoleoyl-rac-glycerol
(±)-2,3-Dihydroxypropyl 9(Z),12(Z)-octadecadienoate
2,3-Dihydroxypropyl linoleate
3-O-(9Z,12Z-Octadecadienoyl)glycerol
1-O-(9Z,12Z-Octadecadienoyl)glycerol
(9Z,12Z)-2,3-Dihydroxypropyl octadecadienoate
1-Monolinoleoyl-rac-glycerol
1-Linoleoyl-rac-glycerol
Identifiers:
SMILES:
CCCCC/C=CC/C=CCCCCCCCC(=O)OCC(O)CO
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-
Key Properties
Melting Point
14-15 °C
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 | 354.53 g/mol | CAS Common Chemistry |
| 354.531 g/mol | RDKit | |
| 354.27700969599994 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 |
| Molar Refractivity | 103.40960000000005 | RDKit |
