Methylterephthalic acid
Organic compounds
| Chembase ID: | 228086 |
| Methylterephthalic acid | |
| Molecular Formula: | C9H8O4 |
| : Methylterephthalic acid | |
| IUPAC: 2-methylterephthalic acid | |
| CAS: | |
| Molecular Weight: | 180.157 g/mol |
| Exact Mass: | 180.042 g/mol |
| Monoisotopic Mass: | 180.042 g/mol |
| Charge: | 0 |
| SYNONYMS add synonym | |
| Elemental composition: C9H8O4 | ||||
| Element | Symbol | Atomic Mass | # of Atoms | Mass % |
| Carbon | C | 12.01078 | 9 | 60.00% |
| Hydrogen | H | 1.007947 | 8 | 4.48% |
| Oxygen | O | 15.99943 | 4 | 35.52% |
Appearance:
Identifiers
| GMELIN: | UN: | ||
| Beilstein Handbook Reference: | UNII: | ||
| Beilstein RN: | |||
| NIST Chemistry WebBook: | KEGG: | ||
| RTECS: | PubChem | 228086 | |
| EC/EINECS: | MeSH ID | ||
| Aldrich | |||
| Drugbank | Fluka | ||
| ChEBI: | ICSC: | ||
| ChEMBL: | Chemspider: | ||
| ATC Code | |||
| ZINC | WolframAlpha: | C9H8O4 | |
| EPA Pesticide Chemical Code | |||
| .. (..) | .. | ||
| Canonical SMILES |
| CC1=C(C=CC(=C1)C(=O)O)C(=O)O |
| InChI |
| InChI=1S/C9H8O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13) |
| InChIKey |
| UFMBOFGKHIXOTA-UHFFFAOYSA-N |
| Wiswesser Line Notation (WLN) |
UV Vis Spectra
| MS | NMR | IR |
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Predict NMR Spectrum |
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Similar Compounds
| Similar Canonical SMILES | Same Molecular Formula (100 isomers) | |||||
| >70% | >80% | >90% | >95% | C9H8O4 | ||
| Related Compounds | Related Structures | |||||
Ontology:
Methylterephthalic acid is isomer of 4-hydroxyphenylpyruvic acid
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