HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 40468369Generated: November 4, 2026
(1E)-1-(4-Methylphenyl)-3-oxobut-1-en-1-olate
P-METHYLBENZOYLACETONE · 4-Methylbenzoylacetone · 1-P-Toylbutane-1,3-dione · 1-p-Tolylbutane-1,3-dione · 1-(4-methylphenyl)butan-1,3-dione · 1-(4-METHYLPHENYL)BUTANE-1,3-DIONE · 1,3-butanedione, 1-(4-methylphenyl)- · JR-13967, 1-p-Tolylbutane-1,3-dione, 95%
https://huagongshe.com/en/chemical/40468369
Identifiers & Physical Properties
| CAS No. | 4023-79-4 |
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| Molecular formula | C11H11O2- |
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| Average molar mass | 175.2 g/mol |
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| Monoisotopic mass | 175.07590459 g/mol |
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| SMILES | CC(=O)/C=C(/[O-])c1ccc(C)cc1 |
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| InChIKey | YYAATEDVAUSHNO-YRNVUSSQSA-M |
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| PubChem CID | 40468369 |
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| DTXSID | DTXSID20654428 |
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Chemical & Physical Properties
| XLogP | 2.5 |
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| Topological polar surface area | 40.1 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 2 |
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| Rotatable bonds | 2 |
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| Heavy atoms | 13 |
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| Formal charge | -1 |
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| Complexity | 210 |
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| Melting point | 53 °C |
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| Boiling point | 132 °C(Press: 15 Torr) |
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| Density | 1.052±0.06 g/cm3(Predicted) |
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| Storage conditions | under inert gas (nitrogen or Argon) at 2-8°C |
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| pKa (acidity coefficient) | 8.96±0.10(Predicted) |
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| Hazard class | IRRITANT |
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