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1,4-Diethyl 2,2,3,3-Tetrafluorobutanedioate
CAS: 377-71-9 | C8H10F4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
377-71-9
Molecular Formula:
C8H10F4O4
Molecular Mass:
246.16 g/mol
Names and Synonyms:
1,4-Diethyl 2,2,3,3-Tetrafluorobutanedioate
Butanedioic acid, 2,2,3,3-tetrafluoro-, 1,4-diethyl ester
Succinic acid, tetrafluoro-, diethyl ester
Butanedioic acid, tetrafluoro-, diethyl ester
1,4-Diethyl 2,2,3,3-tetrafluorobutanedioate
Diethyl tetrafluorosuccinate
Identifiers:
SMILES:
CCOC(=O)C(F)(F)C(F)(F)C(=O)OCC
InChI:
InChI=1S/C8H10F4O4/c1-3-15-5(13)7(9,10)8(11,12)6(14)16-4-2/h3-4H2,1-2H3
Key Properties
Boiling Point
89 °C @ Press: 15 Torr
CAS Common Chemistry
Density
1.26 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 | 246.16 g/mol | CAS Common Chemistry |
| 246.15599999999995 g/mol | RDKit | |
| 246.05152168 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.264 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 89 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(F)(F)C(F)(F)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10F4O4/c1-3-15-5(13)7(9,10)8(11,12)6(14)16-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLZSSBPZHBFNBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Diethyl 2,2,3,3-tetrafluorobutanedioate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.3832 | RDKit |
| Molar Refractivity | 43.16000000000002 | RDKit |
