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Trilaurin
CAS: 538-24-9 | C39H74O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
538-24-9
Molecular Formula:
C39H74O6
Molecular Mass:
639.02 g/mol
Names and Synonyms:
Trilaurin
Dodecanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester
Laurin, tri-
Dodecanoic acid, 1,2,3-propanetriyl ester
Glyceryl trilaurate
Trilaurin
Glycerol trilaurate
Lauric acid triglyceride
Lauric acid triglycerin ester
Glyceryl tridodecanoate
Glycerin trilaurate
Glyceryl laurate
Lauric triglyceride
Dynasan 112
Trilauroylglycerol
Tridodecanoin
Triglyceride LaLaLa
Glycerin tridodecanoate
Tridodecanoyl glycerol
NSC 4061
LaLaLa triacylglycerol
Glycerine trilaurate
2,3-Di(dodecanoyloxy)propyl dodecanoate
Identifiers:
SMILES:
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI:
InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3
Key Properties
Melting Point
45 °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 | 639.02 g/mol | CAS Common Chemistry |
| 639.0150000000001 g/mol | RDKit | |
| 638.548540088 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VMPHSYLJUKZBJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | Trilaurin | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 35 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 11.747299999999987 | RDKit |
| Molar Refractivity | 187.32999999999936 | RDKit |
