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Molecule
Tricaprin
CAS: 621-71-6 · C33H62O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-71-6
- Molecular Formula
- C33H62O6
- Molecular Mass
- 554.85 g/mol
Identifiers
CAS Registry Number
621-71-6
SMILES
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChI Key
LADGBHLMCUINGV-UHFFFAOYSA-N
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
Names and Synonyms
- Tricaprin Synonym
- Decanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester Synonym
- Decanoin, tri- Synonym
- Decanoic acid, 1,2,3-propanetriyl ester Synonym
- Caprin, tri- Synonym
- Tricaprin Synonym
- Glycerol tridecanoate Synonym
- Tricapric glyceride Synonym
- Glycerol tricaprin Synonym
- Tridecanoin Synonym
- Capric acid triglyceride Synonym
- Dynasan 110 Synonym
- Glyceryl tricaprate Synonym
- Glycerol tricaprate Synonym
- Glycerin tridecanoate Synonym
- Panacet 1000 Synonym
- Tri(decanoyl)glycerol Synonym
- Triglyceride DDD Synonym
- Glycerin tricaprate Synonym
- Actor M 2 Synonym
- Captex 1000 Synonym
- NSC 147475 Synonym
- Capric triglyceride Synonym
- Decanoic acid triglyceride Synonym
- Tricapryl glyceride Synonym
- Glyceryl tridecanoate Synonym
- 2,3-Di(decanoyloxy)propyl decanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 554.85 g/mol | CAS Common Chemistry |
| 554.8530000000005 g/mol | RDKit | |
| 554.853 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 |
| 9.4067 | RDKit | |
| Molar Refractivity | 159.6279999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 554.454639704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 554.85 g/mol. Edit any field — others recompute live.
