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| | 3-Oxohexanedioic Acid Basic information |
| Product Name: | 3-Oxohexanedioic Acid | | Synonyms: | 3-OXOHEXANEDIOIC ACID;3-oxoadipic acid;3-ketoadipate;B-ketoadipic acid;NSC18511;β-Ketoadipic acid, 3-Oxohexanedioic acid;4-OXOHEXANEDIOIC ACID;Hexanedioic acid, 3-oxo- | | CAS: | 689-31-6 | | MF: | C6H8O5 | | MW: | 160.12 | | EINECS: | | | Product Categories: | | | Mol File: | 689-31-6.mol |  |
| | 3-Oxohexanedioic Acid Chemical Properties |
| Melting point | 124-126 °C(lit.) | | Boiling point | 412.2±25.0 °C(Predicted) | | density | 1.405±0.06 g/cm3(Predicted) | | storage temp. | −20°C | | solubility | Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly) | | form | Solid | | pka | 3.13±0.32(Predicted) | | color | White to Off-White | | InChI | InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11) | | InChIKey | RTGHRDFWYQHVFW-UHFFFAOYSA-N | | SMILES | C(O)(=O)CC(=O)CCC(O)=O | | LogP | -0.688 (est) |
| Hazard Codes | Xi | | Risk Statements | 36/37/38 | | Safety Statements | 26-36 | | WGK Germany | 3 |
| | 3-Oxohexanedioic Acid Usage And Synthesis |
| Uses | 3-Oxohexanedioic Acid is a degradation product of catechol in the presence of hydrogen peroxide; Also, it is derived from 3-Oxohexanedioic Acid Diethyl Ester (O856830), which is an intermediate used to prepare CMPF (C595000) which is a drug-binding inhibitor which is also a constituent of urine. CMPF can inhibit specific T4 binding in serum by increasing the free concentration of direct competitors. | | Definition | ChEBI: 3-oxoadipic acid is an oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position. It has a role as a bacterial xenobiotic metabolite and a human metabolite. It is an oxo dicarboxylic acid and a dicarboxylic fatty acid. It is functionally related to an adipic acid. It is a conjugate acid of a 3-oxoadipate(2-). |
| | 3-Oxohexanedioic Acid Preparation Products And Raw materials |
| Raw materials | 1,1,4-Butanetricarboxylic acid, 2-oxo-, 1,1,4-triethyl ester-->2-Furanacetic acid, α-acetyl-4-(ethoxycarbonyl)-2,3-dihydro-3-hydroxy-5-methyl-, ethyl ester (9CI)-->carboxymuconolactone-->2-Furanacetic acid, α-acetyl-4-(ethoxycarbonyl)-5-methyl-, ethyl ester-->DIMETHYL 3-OXOADIPATE-->(-)-3-DEHYDROSHIKIMIC ACID-->CIS CIS-MUCONIC ACID-->Protocatechuic acid-->Catechol |
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