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Molecule
Linolein
CAS: 537-40-6 · C57H98O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 537-40-6
- Molecular Formula
- C57H98O6
- Molecular Mass
- 879.40 g/mol
Identifiers
CAS Registry Number
537-40-6
SMILES
CCCCC/C=CC/C=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=CC/C=CCCCCC)OC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI Key
HBOQXIRUPVQLKX-BBWANDEASA-N
InChI
InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
Names and Synonyms
- Linolein Synonym
- 9,12-Octadecadienoic acid (9Z,12Z)-, 1,1′,1′′-(1,2,3-propanetriyl) ester Synonym
- Linolein, tri- Synonym
- 9,12-Octadecadienoic acid (Z,Z)-, 1,2,3-propanetriyl ester Synonym
- 9,12-Octadecadienoic acid (9Z,12Z)-, 1,2,3-propanetriyl ester Synonym
- Trilinolein Synonym
- Glyceryl trilinoleate Synonym
- Linoleic triglyceride Synonym
- Trilinoleoylglycerol Synonym
- Glycerol trilinoleate Synonym
- Trilinoleyl glyceride Synonym
- Triglyceride LLL Synonym
- Glycerin trilinoleate Synonym
- Efaderma F Synonym
- LLL Synonym
- LLL triacylglycerol Synonym
- Linoleic acid triglyceride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 879.40 g/mol | CAS Common Chemistry |
| 879.4049999999993 g/mol | RDKit | |
| 879.405 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9184 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Linolein | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC)CCCCCCCC=CCC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27- | CAS Common Chemistry |
| InChI Key | InChIKey=HBOQXIRUPVQLKX-BBWANDEASA-N | CAS Common Chemistry |
| Melting Point | -5--4 °C | CAS Common Chemistry |
| Name | Trilinolein | CAS Common Chemistry |
| Linolein | CAS Common Chemistry | |
| Heavy Atom Count | 63 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 47 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 17.42509999999997 | RDKit |
| 17.4251 | RDKit | |
| 17.7 | chempirical lib | |
| Molar Refractivity | 269.87199999999916 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7368 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 878.736340856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 879.40 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
