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Molecule
Triethyl Citrate
CAS: 77-93-0 · C12H20O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-93-0
- Molecular Formula
- C12H20O7
- Molecular Mass
- 276.29 g/mol
Identifiers
CAS Registry Number
77-93-0
SMILES
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
InChI Key
DOOTYTYQINUNNV-UHFFFAOYSA-N
InChI
InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
Names and Synonyms
- Triethyl Citrate Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-triethyl ester Synonym
- Citric acid, triethyl ester Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl ester Synonym
- Citroflex 2 Synonym
- Ethyl citrate Synonym
- Triethyl citrate Synonym
- Hydragen CAT Synonym
- Eudraflex Synonym
- Citroflex C 2 Synonym
- Citroflex EC Synonym
- NSC 8907 Synonym
- Morflex C 2 Synonym
- Citrofol AI Synonym
- Citroflex SC 60 Synonym
- Morflex TEC Synonym
- Naugalube 810 Synonym
- Triethyl 2-hydroxypropane-1,2,3-tricarboxylate Synonym
- Citroflex 2SC-60 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.29 g/mol | CAS Common Chemistry |
| 276.28499999999997 g/mol | RDKit | |
| 276.285 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1369 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triethyl_citrate | CAS Common Chemistry |
| Boiling Point | 294 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(O)(C(=O)OCC)CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DOOTYTYQINUNNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -55 °C | CAS Common Chemistry |
| Name | Triethyl citrate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.13000000000001 Ų | RDKit |
| 99.13 Ų | RDKit | |
| LogP | 0.18700000000000006 | RDKit |
| 0.187 | RDKit | |
| Molar Refractivity | 64.08280000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 276.12090298000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 276.29 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
