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Molecule
Butyryl Trihexyl Citrate
CAS: 82469-79-2 · C28H50O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82469-79-2
- Molecular Formula
- C28H50O8
- Molecular Mass
- 514.70 g/mol
Identifiers
CAS Registry Number
82469-79-2
SMILES
CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC
InChI Key
GWVUTNGDMGTPFE-UHFFFAOYSA-N
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
Names and Synonyms
- Butyryl Trihexyl Citrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-(1-oxobutoxy)-, 1,2,3-trihexyl ester Synonym
- 1,2,3-Propanetricarboxylic acid, 2-(1-oxobutoxy)-, trihexyl ester Synonym
- Citroflex B 6 Synonym
- Trihexyl citrate butyrate Synonym
- Trihexyl butyrylcitrate Synonym
- Butyryl tri-n-hexyl citrate Synonym
- Butyryl trihexyl citrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.70 g/mol | CAS Common Chemistry |
| 514.7000000000005 g/mol | RDKit | |
| 514.7 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 |
| 6.2192 | RDKit | |
| Molar Refractivity | 138.26799999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 514.3505685599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 514.70 g/mol. Edit any field — others recompute live.
