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Molecule
1,3-Benzenedicarboxylic Acid, 4-Hydroxy-, 1,3-Dimethyl Ester
CAS: 5985-24-0 · C10H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5985-24-0
- Molecular Formula
- C10H10O5
- Molecular Mass
- 210.18 g/mol
Identifiers
CAS Registry Number
5985-24-0
SMILES
COC(=O)c1ccc(O)c(C(=O)OC)c1
InChI Key
ALBUJVBOIXVVLS-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3
Names and Synonyms
- 1,3-Benzenedicarboxylic Acid, 4-Hydroxy-, 1,3-Dimethyl Ester Synonym
- 1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1,3-dimethyl ester Synonym
- Isophthalic acid, 4-hydroxy-, dimethyl ester Synonym
- 1,3-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl ester Synonym
- 4-Hydroxyisophthalic acid dimethyl ester Synonym
- Dimethyl 4-hydroxyisophthalate Synonym
- NSC 109108 Synonym
- 1,3-Dimethyl 4-hydroxybenzene-1,3-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(=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ALBUJVBOIXVVLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C | CAS Common Chemistry |
| Name | 1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1,3-dimethyl ester | 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
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
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.
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.
