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Molecule
Glyceryl Caprylate Caprate
CAS: 65381-09-1 · C21H44O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65381-09-1
- Molecular Formula
- C21H44O7
- Molecular Mass
- 408.58 g/mol
Identifiers
CAS Registry Number
65381-09-1
SMILES
CCCCCCCC(=O)O.CCCCCCCCCC(=O)O.OCC(O)CO
InChI Key
STORWMDPIHOSMF-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2.C8H16O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;4-1-3(6)2-5/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);3-6H,1-2H2
Names and Synonyms
- Glyceryl Caprylate Caprate Synonym
- Decanoic acid, ester with 1,2,3-propanetriol octanoate Synonym
- Glyceryl caprylate caprate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.58 g/mol | CAS Common Chemistry |
| 408.57600000000014 g/mol | RDKit | |
| 408.576 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCC.O=C(O)CCCCCCCCC.OCC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2.C8H16O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;4-1-3(6)2-5/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);3-6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=STORWMDPIHOSMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Glyceryl caprylate caprate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 135.29 Ų | RDKit |
| LogP | 3.9751000000000034 | RDKit |
| 3.9751 | RDKit | |
| Molar Refractivity | 111.43600000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9048 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 408.30870374799986 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 408.58 g/mol. Edit any field — others recompute live.
