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Acetyl Triethyl Citrate
CAS: 77-89-4 | C14H22O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-89-4
Molecular Formula:
C14H22O8
Molecular Mass:
318.32 g/mol
Names and Synonyms:
Acetyl Triethyl Citrate
1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, 1,2,3-triethyl ester
Citric acid, triethyl ester, acetate
1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester
Acetyl triethyl citrate
Triethyl acetylcitrate
Triethyl citrate acetate
Triethyl 2-acetoxy-1,2,3-propanetricarboxylate
Citroflex A 2
ATEC
NSC 3887
Citrofol AII
Morflex ATEC
Citrofol A 2
Identifiers:
SMILES:
CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC
InChI:
InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3
Key Properties
Boiling Point
92-93 °C @ Press: 0.045 Torr
CAS Common Chemistry
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 | 318.32 g/mol | CAS Common Chemistry |
| 318.32200000000006 g/mol | RDKit | |
| 318.131467664 g/mol | RDKit | |
| Boiling Point | 92-93 °C @ Press: 0.045 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C(=O)OCC)(CC(=O)OCC)CC(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WEAPVABOECTMGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetyl triethyl citrate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.2 Ų | RDKit |
| LogP | 0.7578 | RDKit |
| Molar Refractivity | 73.63000000000004 | RDKit |
