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Molecule
Diethyl 2,5-Dihydroxyterephthalate
CAS: 5870-38-2 · C12H14O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5870-38-2
- Molecular Formula
- C12H14O6
- Molecular Mass
- 254.24 g/mol
Identifiers
CAS Registry Number
5870-38-2
SMILES
CCOC(=O)c1cc(O)c(C(=O)OCC)cc1O
InChI Key
UQOUOXLHXPHDHF-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6,13-14H,3-4H2,1-2H3
Names and Synonyms
- Diethyl 2,5-Dihydroxyterephthalate Systematic Name
- 1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, 1,4-diethyl ester Synonym
- Terephthalic acid, 2,5-dihydroxy-, diethyl ester Synonym
- 1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, diethyl ester Synonym
- Diethyl 2,5-dihydroxyterephthalate Synonym
- 2,5-Dihydroxyterephthalic acid diethyl ester Synonym
- NSC 177975 Synonym
- Diethyl 2,5-dihydroxy-1,4-terephthalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.24 g/mol | CAS Common Chemistry |
| 254.23799999999994 g/mol | RDKit | |
| 254.238 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC(O)=C(C=C1O)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6,13-14H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UQOUOXLHXPHDHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-127 °C | CAS Common Chemistry |
| Name | Diethyl 2,5-dihydroxyterephthalate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.06 Ų | RDKit |
| LogP | 1.4511999999999998 | RDKit |
| 1.4512 | RDKit | |
| Molar Refractivity | 61.68460000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 254.079038168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
External Resources
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MW = 254.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O6.
