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Molecule
Trimyristin
CAS: 555-45-3 · C45H86O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 555-45-3
- Molecular Formula
- C45H86O6
- Molecular Mass
- 723.18 g/mol
Identifiers
CAS Registry Number
555-45-3
SMILES
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Key
DUXYWXYOBMKGIN-UHFFFAOYSA-N
InChI
InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3
Names and Synonyms
- Trimyristin Common Name
- Tetradecanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester Synonym
- Myristin, tri- Synonym
- Tetradecanoic acid, 1,2,3-propanetriyl ester Synonym
- Glycerol trimyristate Synonym
- Glyceryl trimyristate Synonym
- Trimyristin Synonym
- VP 114 Synonym
- Myristic acid triglyceride Synonym
- Dynasan 114 Synonym
- Myristic triglyceride Synonym
- Trimyristoylglycerol Synonym
- Glycerin trimyristate Synonym
- Triglyceride MMM Synonym
- Glyceryl tritetradecanoate Synonym
- Tritetradecanoin Synonym
- NSC 4062 Synonym
- Esteride G-M Synonym
- 2,3-Di(tetradecanoyloxy)propyl tetradecanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 723.18 g/mol | CAS Common Chemistry |
| 723.1769999999998 g/mol | RDKit | |
| 723.177 g/mol | RDKit | |
| Boiling Point | 311 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DUXYWXYOBMKGIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.5 °C | CAS Common Chemistry |
| Name | Trimyristin | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 41 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 14.087899999999973 | RDKit |
| 14.0879 | RDKit | |
| 15.16 | chempirical lib | |
| Molar Refractivity | 215.03199999999902 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 722.642440472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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 = 723.18 g/mol. Edit any field — others recompute live.
