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Butyryl Trihexyl Citrate
CAS: 82469-79-2 | C28H50O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82469-79-2
Molecular Formula:
C28H50O8
Molecular Mass:
514.70 g/mol
Names and Synonyms:
Butyryl Trihexyl Citrate
1,2,3-Propanetricarboxylic acid, 2-(1-oxobutoxy)-, 1,2,3-trihexyl ester
1,2,3-Propanetricarboxylic acid, 2-(1-oxobutoxy)-, trihexyl ester
Citroflex B 6
Trihexyl citrate butyrate
Trihexyl butyrylcitrate
Butyryl tri-n-hexyl citrate
Butyryl trihexyl citrate
Identifiers:
SMILES:
CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC
InChI:
InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3
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 | 514.70 g/mol | CAS Common Chemistry |
| 514.7000000000005 g/mol | RDKit | |
| 514.3505685599999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C(=O)OCCCCCC)(CC(=O)OCCCCCC)CC(=O)OCCCCCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWVUTNGDMGTPFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyryl trihexyl citrate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 23 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.2 Ų | RDKit |
| LogP | 6.219200000000007 | RDKit |
| Molar Refractivity | 138.26799999999997 | RDKit |
