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Molecule
Triolein
CAS: 122-32-7 · C57H104O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-32-7
- Molecular Formula
- C57H104O6
- Molecular Mass
- 885.45 g/mol
Identifiers
CAS Registry Number
122-32-7
SMILES
CCCCCCCC/C=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=CCCCCCCCC)OC(=O)CCCCCCC/C=CCCCCCCCC
InChI Key
PHYFQTYBJUILEZ-IUPFWZBJSA-N
InChI
InChI=1S/C57H104O6/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/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
Names and Synonyms
- Triolein Synonym
- 9-Octadecenoic acid (9Z)-, 1,1′,1′′-(1,2,3-propanetriyl) ester Synonym
- Olein, tri- Synonym
- 9-Octadecenoic acid (Z)-, 1,2,3-propanetriyl ester Synonym
- 9-Octadecenoic acid (9Z)-, 1,2,3-propanetriyl ester Synonym
- Emery oleic acid ester 2230 Synonym
- Glycerol trioleate Synonym
- Glyceryl trioleate Synonym
- Raoline Synonym
- Triolein Synonym
- Oleic acid triglyceride Synonym
- Trioleoylglycerol Synonym
- Aldo TO Synonym
- Emery 2423 Synonym
- Oleyl triglyceride Synonym
- Glycerin trioleate Synonym
- Glycerol triolein Synonym
- Glyceryl-1,2,3-trioleate Synonym
- Trioleoylglyceride Synonym
- Oleic triglyceride Synonym
- Estol 1433 Synonym
- sn-Glyceryl trioleate Synonym
- Emerest 2423 Synonym
- Triglyceride OOO Synonym
- Kemester 1000 Synonym
- Actor LO 1 Synonym
- Kaolube 190 Synonym
- Edenor NHTi-G Synonym
- Radia 7363 Synonym
- OOO triacylglycerol Synonym
- Palmester 4010 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 885.45 g/mol | CAS Common Chemistry |
| 885.4529999999991 g/mol | RDKit | |
| 885.453 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.915 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C57H104O6/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/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27- | CAS Common Chemistry |
| InChI Key | InChIKey=PHYFQTYBJUILEZ-IUPFWZBJSA-N | CAS Common Chemistry |
| Melting Point | -32 °C | CAS Common Chemistry |
| Name | Triolein | CAS Common Chemistry |
| Heavy Atom Count | 63 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 50 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 18.097099999999976 | RDKit |
| 18.0971 | RDKit | |
| 18.77 | chempirical lib | |
| Molar Refractivity | 270.15399999999903 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8421 | RDKit |
| 0.84 | chempirical lib | |
| Exact Mass | 884.7832910479999 g/mol | RDKit |
| Boiling Point | 235-240 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 885.45 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
