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Molecule
Trilaurin
CAS: 538-24-9 · C39H74O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 538-24-9
- Molecular Formula
- C39H74O6
- Molecular Mass
- 639.02 g/mol
Identifiers
CAS Registry Number
538-24-9
SMILES
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI Key
VMPHSYLJUKZBJJ-UHFFFAOYSA-N
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
Names and Synonyms
- Trilaurin Synonym
- Dodecanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester Synonym
- Laurin, tri- Synonym
- Dodecanoic acid, 1,2,3-propanetriyl ester Synonym
- Glyceryl trilaurate Synonym
- Trilaurin Synonym
- Glycerol trilaurate Synonym
- Lauric acid triglyceride Synonym
- Lauric acid triglycerin ester Synonym
- Glyceryl tridodecanoate Synonym
- Glycerin trilaurate Synonym
- Glyceryl laurate Synonym
- Lauric triglyceride Synonym
- Dynasan 112 Synonym
- Trilauroylglycerol Synonym
- Tridodecanoin Synonym
- Triglyceride LaLaLa Synonym
- Glycerin tridodecanoate Synonym
- Tridodecanoyl glycerol Synonym
- NSC 4061 Synonym
- LaLaLa triacylglycerol Synonym
- Glycerine trilaurate Synonym
- 2,3-Di(dodecanoyloxy)propyl dodecanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 639.02 g/mol | CAS Common Chemistry |
| 639.0150000000001 g/mol | RDKit | |
| 639.015 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 |
| 11.7473 | RDKit | |
| 12.82 | chempirical lib | |
| Molar Refractivity | 187.32999999999936 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 638.548540088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
5
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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 = 639.02 g/mol. Edit any field — others recompute live.
