HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 106945Generated: November 2, 2026
Heptanoic acid, 3-methyl-4-oxo-, ethyl ester
Einecs 267-608-8 · ethyl 3-methyl-4-oxoheptanoate · Ethyl 3-methyl-4-ketoheptanoate · 3-Methyl-4-oxoheptanoic acid ethyl ester · Heptanoic acid, 3-methyl-4-oxo-, ethyl ester
https://huagongshe.com/en/chemical/106945
Identifiers & Physical Properties
| CAS No. | 67893-05-4 |
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| Molecular formula | C10H18O3 |
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| Average molar mass | 186.25 g/mol |
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| Monoisotopic mass | 186.12559443 g/mol |
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| SMILES | CCCC(=O)C(C)CC(=O)OCC |
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| InChIKey | DXRJGHNIYCEKBM-UHFFFAOYSA-N |
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| PubChem CID | 106945 |
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| EC No. | 267-608-8 |
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| DTXSID | DTXSID40887019 |
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Chemical & Physical Properties
| XLogP | 1.5 |
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| Topological polar surface area | 43.4 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 3 |
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| Rotatable bonds | 7 |
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| Heavy atoms | 13 |
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| Formal charge | 0 |
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| Complexity | 175 |
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| Boiling point | 81-83 °C(Press: 2 Torr) |
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| Density | 0.957±0.06 g/cm3(Predicted) |
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| FDA UNII | 359ZQ88J6B |
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| EPA Substance Registry System | Ethyl 3-methyl-4-ketoheptanoate (67893-05-4) |
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| TSCA inventory status | TSCA listed |
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Safety & Regulations
| TSCA inventory status | TSCA listed |
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