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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
Names and Synonyms:
Triolein
9-Octadecenoic acid (9Z)-, 1,1′,1′′-(1,2,3-propanetriyl) ester
Olein, tri-
9-Octadecenoic acid (Z)-, 1,2,3-propanetriyl ester
9-Octadecenoic acid (9Z)-, 1,2,3-propanetriyl ester
Emery oleic acid ester 2230
Glycerol trioleate
Glyceryl trioleate
Raoline
Triolein
Oleic acid triglyceride
Trioleoylglycerol
Aldo TO
Emery 2423
Oleyl triglyceride
Glycerin trioleate
Glycerol triolein
Glyceryl-1,2,3-trioleate
Trioleoylglyceride
Oleic triglyceride
Estol 1433
sn-Glyceryl trioleate
Emerest 2423
Triglyceride OOO
Kemester 1000
Actor LO 1
Kaolube 190
Edenor NHTi-G
Radia 7363
OOO triacylglycerol
Palmester 4010
Identifiers:
SMILES:
CCCCCCCC/C=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=CCCCCCCCC)OC(=O)CCCCCCC/C=CCCCCCCCC
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-
Key Properties
Boiling Point
235-240 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
-32 °C
CAS Common Chemistry
Density
0.92 g/cm³
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 | 885.45 g/mol | CAS Common Chemistry |
| 885.4529999999991 g/mol | RDKit | |
| 884.7832910479999 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.915 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 235-240 °C @ Press: 15 Torr | 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 |
| Molar Refractivity | 270.15399999999903 | RDKit |
