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Glyceryl Caprylate Caprate
CAS: 65381-09-1 | C21H44O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65381-09-1
Molecular Formula:
C21H44O7
Molecular Mass:
408.58 g/mol
Names and Synonyms:
Glyceryl Caprylate Caprate
Decanoic acid, ester with 1,2,3-propanetriol octanoate
Glyceryl caprylate caprate
Identifiers:
SMILES:
CCCCCCCC(=O)O.CCCCCCCCCC(=O)O.OCC(O)CO
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
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 | 408.58 g/mol | CAS Common Chemistry |
| 408.57600000000014 g/mol | RDKit | |
| 408.30870374799986 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 |
| Molar Refractivity | 111.43600000000008 | RDKit |
