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Diethyl 2,5-Dihydroxyterephthalate
CAS: 5870-38-2 | C12H14O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5870-38-2
Molecular Formula:
C12H14O6
Molecular Mass:
254.24 g/mol
Names and Synonyms:
Diethyl 2,5-Dihydroxyterephthalate
1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, 1,4-diethyl ester
Terephthalic acid, 2,5-dihydroxy-, diethyl ester
1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, diethyl ester
Diethyl 2,5-dihydroxyterephthalate
2,5-Dihydroxyterephthalic acid diethyl ester
NSC 177975
Diethyl 2,5-dihydroxy-1,4-terephthalate
Identifiers:
SMILES:
CCOC(=O)c1cc(O)c(C(=O)OCC)cc1O
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
Key Properties
Melting Point
125-127 °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 | 254.24 g/mol | CAS Common Chemistry |
| 254.23799999999994 g/mol | RDKit | |
| 254.079038168 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 |
| Molar Refractivity | 61.68460000000003 | RDKit |
