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Molecule
Dimethyl 4-Hydroxyphthalate
CAS: 22479-95-4 · C10H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22479-95-4
- Molecular Formula
- C10H10O5
- Molecular Mass
- 210.18 g/mol
Identifiers
CAS Registry Number
22479-95-4
SMILES
COC(=O)c1ccc(O)cc1C(=O)OC
InChI Key
JJXVDRYFBGDXOU-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O5/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5,11H,1-2H3
Names and Synonyms
- Dimethyl 4-Hydroxyphthalate Common Name
- 1,2-Benzenedicarboxylic acid, 4-hydroxy-, 1,2-dimethyl ester Synonym
- Phthalic acid, 4-hydroxy-, dimethyl ester Synonym
- 1,2-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl ester Synonym
- 4-Hydroxy-o-phthalic acid dimethyl ester Synonym
- Dimethyl 4-hydroxyphthalate Synonym
- Dimethyl 4-hydroxy-1,2-benzenedicarboxylate Synonym
- 1,2-Dimethyl 4-hydroxybenzene-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.18 g/mol | CAS Common Chemistry |
| 210.18499999999997 g/mol | RDKit | |
| 210.185 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(O)C=C1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O5/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JJXVDRYFBGDXOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-110 °C | CAS Common Chemistry |
| Name | Dimethyl 4-hydroxyphthalate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.83 Ų | RDKit |
| LogP | 0.9654 | RDKit |
| Molar Refractivity | 50.78580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 210.05282342 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 210.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O5.
