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2,5-Dimethyl 2,5-Furandicarboxylate
CAS: 4282-32-0 | C8H8O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4282-32-0
Molecular Formula:
C8H8O5
Molecular Mass:
184.15 g/mol
Names and Synonyms:
2,5-Dimethyl 2,5-Furandicarboxylate
2,5-Furandicarboxylic acid, 2,5-dimethyl ester
2,5-Furandicarboxylic acid, dimethyl ester
2,5-Dimethyl 2,5-furandicarboxylate
Dimethyl 2,5-furandicarboxylate
NSC 191940
Dimethyl 2,5-furanedicarboxylate
Dimethyl furandicarboxylate
2,5-Furandicarboxylate dimethyl ester
2,5-Dimethyl furan-2,5-dicarboxylate
Identifiers:
SMILES:
COC(=O)c1ccc(C(=O)OC)o1
InChI:
InChI=1S/C8H8O5/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h3-4H,1-2H3
Key Properties
Boiling Point
140-145 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
112 °C
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 | 184.15 g/mol | CAS Common Chemistry |
| 184.14699999999996 g/mol | RDKit | |
| 184.037173356 g/mol | RDKit | |
| Boiling Point | 140-145 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1OC(=CC1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O5/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UWQOPFRNDNVUOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | 2,5-Dimethyl 2,5-furandicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.74000000000001 Ų | RDKit |
| LogP | 0.8528 | RDKit |
| Molar Refractivity | 41.387000000000015 | RDKit |
