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Axona
CAS: 538-23-8 | C27H50O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
538-23-8
Molecular Formula:
C27H50O6
Molecular Weight:
470.6910000000005 g/mol
Names and Synonyms:
Axona
Paester 9306
Hexalan
Poem M 2
Hest TC
Tricaprilin
Emalex KTG
Delios 888
Caprylic triglyceride
Myritol 888
Miglyol 808
Stelliesters 55/45
Stelliesters MCT 55/45
2,3-Di(octanoyloxy)propyl octanoate
CER 0001
Propane-1,2,3-triyl trioctanoate
Octanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester
Octanoin, tri-
Octanoic acid, 1,2,3-propanetriyl ester
Tricaprylin
Trioctanoin
RATO
Tricaprylic glyceride
Glyceryl trioctanoate
Glycerol tricaprylate
Glycerol trioctanoate
Octanoic acid triglyceride
Trioctanoylglycerol
Caprylic acid triglyceride
Glycerin tricaprylate
Tricaprylyl glycerin
Tricapryloylglycerol
Panacet 800
Glyceryl tricaprylate
Glycerin trioctanoate
Sefsol 810
Trioctanoylglyceride
Captex 8000
NI 01
Coconad RK
Rilanit GTC
Trivent OCG
NSC 4059
Identifiers:
SMILES:
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
InChI:
InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 470.69 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Axona None | Legacy Database |
| cas-boiling-point | 233 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC None | Legacy Database |
| cas-density | 0.954 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VLPFTAMPNXLGLX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 10 °C None | Legacy Database |
| cas-name | Tricaprylin None | Legacy Database |
| wikipedia-name | Axona None | Legacy Database |
| LogP | 7.066100000000009 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 470.6910000000005 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 470.36073931999994 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 33 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 23 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 78.9 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 131.92600000000004 | RDKit |
