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Molecule
Uvitic Acid
CAS: 499-49-0 · C9H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 499-49-0
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
499-49-0
SMILES
Cc1cc(C(=O)O)cc(C(=O)O)c1
InChI Key
PMZBHPUNQNKBOA-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
Names and Synonyms
- Uvitic Acid Synonym
- 1,3-Benzenedicarboxylic acid, 5-methyl- Synonym
- Isophthalic acid, 5-methyl- Synonym
- 5-Methyl-1,3-benzenedicarboxylic acid Synonym
- Uvitic acid Synonym
- 5-Methylisophthalic acid Synonym
- NSC 41436 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.159 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Uvitic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PMZBHPUNQNKBOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 298 °C | CAS Common Chemistry |
| Name | 5-Methyl-1,3-benzenedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.39142 | RDKit |
| 1.3914 | RDKit | |
| Molar Refractivity | 45.09760000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 180.042258736 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 |
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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 = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
