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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
Synonym
Paester 9306
Synonym
Hexalan
Synonym
Poem M 2
Synonym
Hest TC
Synonym
Tricaprilin
Synonym
Emalex KTG
Synonym
Delios 888
Synonym
Caprylic triglyceride
Synonym
Myritol 888
Synonym
Miglyol 808
Synonym
Stelliesters 55/45
Synonym
Stelliesters MCT 55/45
Synonym
2,3-Di(octanoyloxy)propyl octanoate
Synonym
CER 0001
Synonym
Propane-1,2,3-triyl trioctanoate
Synonym
Octanoic acid, 1,1′,1′′-(1,2,3-propanetriyl) ester
Synonym
Octanoin, tri-
Synonym
Octanoic acid, 1,2,3-propanetriyl ester
Synonym
Tricaprylin
Synonym
Trioctanoin
Synonym
RATO
Synonym
Tricaprylic glyceride
Synonym
Glyceryl trioctanoate
Synonym
Glycerol tricaprylate
Synonym
Glycerol trioctanoate
Synonym
Octanoic acid triglyceride
Synonym
Trioctanoylglycerol
Synonym
Caprylic acid triglyceride
Synonym
Glycerin tricaprylate
Synonym
Tricaprylyl glycerin
Synonym
Tricapryloylglycerol
Synonym
Panacet 800
Synonym
Glyceryl tricaprylate
Synonym
Glycerin trioctanoate
Synonym
Sefsol 810
Synonym
Trioctanoylglyceride
Synonym
Captex 8000
Synonym
NI 01
Synonym
Coconad RK
Synonym
Rilanit GTC
Synonym
Trivent OCG
Synonym
NSC 4059
Synonym
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 7.066100000000009 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 131.92600000000004 | RDKit |