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Molecule
2,5-Dimethyl 2,5-Furandicarboxylate
CAS: 4282-32-0 · C8H8O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4282-32-0
- Molecular Formula
- C8H8O5
- Molecular Mass
- 184.15 g/mol
Identifiers
CAS Registry Number
4282-32-0
SMILES
COC(=O)c1ccc(C(=O)OC)o1
InChI Key
UWQOPFRNDNVUOA-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O5/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h3-4H,1-2H3
Names and Synonyms
- 2,5-Dimethyl 2,5-Furandicarboxylate Synonym
- 2,5-Furandicarboxylic acid, 2,5-dimethyl ester Synonym
- 2,5-Furandicarboxylic acid, dimethyl ester Synonym
- 2,5-Dimethyl 2,5-furandicarboxylate Synonym
- Dimethyl 2,5-furandicarboxylate Synonym
- NSC 191940 Synonym
- Dimethyl 2,5-furanedicarboxylate Synonym
- Dimethyl furandicarboxylate Synonym
- 2,5-Furandicarboxylate dimethyl ester Synonym
- 2,5-Dimethyl furan-2,5-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.15 g/mol | CAS Common Chemistry |
| 184.14699999999996 g/mol | RDKit | |
| 184.147 g/mol | RDKit | |
| 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 |
| 65.74 Ų | RDKit | |
| 61.83 Ų | chempirical lib | |
| LogP | 0.8528 | RDKit |
| Molar Refractivity | 41.387000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 184.037173356 g/mol | RDKit |
| Boiling Point | 140-145 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 184.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O5.
