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Dimethyl 5-Hydroxyisophthalate
CAS: 13036-02-7 | C10H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13036-02-7
Molecular Formula:
C10H10O5
Molecular Mass:
210.18 g/mol
Names and Synonyms:
Dimethyl 5-Hydroxyisophthalate
1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl ester
Isophthalic acid, 5-hydroxy-, dimethyl ester
1,3-Benzenedicarboxylic acid, 5-hydroxy-, dimethyl ester
5-Hydroxyisophthalic acid dimethyl ester
Dimethyl 5-hydroxyisophthalate
1-Hydroxy-3,5-bis(methoxycarbonyl)benzene
3,5-Bis(methoxycarbonyl)phenol
Dimethyl 5-hydroxy-1,3-benzenedicarboxylate
1,3-Dimethyl 5-hydroxybenzene-1,3-dicarboxylate
Identifiers:
SMILES:
COC(=O)c1cc(O)cc(C(=O)OC)c1
InChI:
InChI=1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3
Key Properties
Melting Point
163-165 °C @ Solvent: Xylene
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 | 210.18 g/mol | CAS Common Chemistry |
| 210.18499999999997 g/mol | RDKit | |
| 210.05282342 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(O)=CC(=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DOSDTCPDBPRFHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-165 °C @ Solvent: Xylene | CAS Common Chemistry |
| Name | Dimethyl 5-hydroxyisophthalate | 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 | RDKit |
