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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
Names and Synonyms:
Triethyl Citrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-triethyl ester
Citric acid, triethyl ester
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl ester
Citroflex 2
Ethyl citrate
Triethyl citrate
Hydragen CAT
Eudraflex
Citroflex C 2
Citroflex EC
NSC 8907
Morflex C 2
Citrofol AI
Citroflex SC 60
Morflex TEC
Naugalube 810
Triethyl 2-hydroxypropane-1,2,3-tricarboxylate
Citroflex 2SC-60
Identifiers:
SMILES:
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
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
Key Properties
Boiling Point
294 °C
CAS Common Chemistry
Melting Point
-55 °C
CAS Common Chemistry
Density
1.14 g/cm³
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 | 276.29 g/mol | CAS Common Chemistry |
| 276.28499999999997 g/mol | RDKit | |
| 276.12090298000004 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1369 g/cm3 @ Temp: 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 |
| LogP | 0.18700000000000006 | RDKit |
| Molar Refractivity | 64.08280000000003 | RDKit |
