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Molecule
Acetyl Triethyl Citrate
CAS: 77-89-4 · C14H22O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77-89-4
- Molecular Formula
- C14H22O8
- Molecular Mass
- 318.32 g/mol
Identifiers
CAS Registry Number
77-89-4
SMILES
CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC
InChI Key
WEAPVABOECTMGR-UHFFFAOYSA-N
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
Names and Synonyms
- Acetyl Triethyl Citrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, 1,2,3-triethyl ester Synonym
- Citric acid, triethyl ester, acetate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester Synonym
- Acetyl triethyl citrate Synonym
- Triethyl acetylcitrate Synonym
- Triethyl citrate acetate Synonym
- Triethyl 2-acetoxy-1,2,3-propanetricarboxylate Synonym
- Citroflex A 2 Synonym
- ATEC Synonym
- NSC 3887 Synonym
- Citrofol AII Synonym
- Morflex ATEC Synonym
- Citrofol A 2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.32 g/mol | CAS Common Chemistry |
| 318.32200000000006 g/mol | RDKit | |
| 318.322 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 318.131467664 g/mol | RDKit |
| Boiling Point | 92-93 °C @ 0.045 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
0 ppm
| 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 = 318.32 g/mol. Edit any field — others recompute live.
