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Tricaprin
CAS: 621-71-6 | C33H62O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-71-6
Molecular Formula:
C33H62O6
Molecular Mass:
554.85 g/mol
Names and Synonyms:
Tricaprin
Decanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester
Decanoin, tri-
Decanoic acid, 1,2,3-propanetriyl ester
Caprin, tri-
Tricaprin
Glycerol tridecanoate
Tricapric glyceride
Glycerol tricaprin
Tridecanoin
Capric acid triglyceride
Dynasan 110
Glyceryl tricaprate
Glycerol tricaprate
Glycerin tridecanoate
Panacet 1000
Tri(decanoyl)glycerol
Triglyceride DDD
Glycerin tricaprate
Actor M 2
Captex 1000
NSC 147475
Capric triglyceride
Decanoic acid triglyceride
Tricapryl glyceride
Glyceryl tridecanoate
2,3-Di(decanoyloxy)propyl decanoate
Identifiers:
SMILES:
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChI:
InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3
Key Properties
Melting Point
25 °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 | 554.85 g/mol | CAS Common Chemistry |
| 554.8530000000005 g/mol | RDKit | |
| 554.454639704 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LADGBHLMCUINGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | Tricaprin | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 29 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 9.406700000000003 | RDKit |
| Molar Refractivity | 159.6279999999997 | RDKit |
