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Trimyristin
CAS: 555-45-3 | C45H86O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
555-45-3
Molecular Formula:
C45H86O6
Molecular Mass:
723.18 g/mol
Names and Synonyms:
Trimyristin
Tetradecanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester
Myristin, tri-
Tetradecanoic acid, 1,2,3-propanetriyl ester
Glycerol trimyristate
Glyceryl trimyristate
Trimyristin
VP 114
Myristic acid triglyceride
Dynasan 114
Myristic triglyceride
Trimyristoylglycerol
Glycerin trimyristate
Triglyceride MMM
Glyceryl tritetradecanoate
Tritetradecanoin
NSC 4062
Esteride G-M
2,3-Di(tetradecanoyloxy)propyl tetradecanoate
Identifiers:
SMILES:
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
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
Key Properties
Boiling Point
311 °C
CAS Common Chemistry
Melting Point
56.5 °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 | 723.18 g/mol | CAS Common Chemistry |
| 723.1769999999998 g/mol | RDKit | |
| 722.642440472 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 |
| Molar Refractivity | 215.03199999999902 | RDKit |
