3-Oxohexanedioic Acid
- CAS No.
- 689-31-6
- Chemical Name:
- 3-Oxohexanedioic Acid
- Synonyms
- NSC18511;3-ketoadipate;3-oxoadipic acid;B-ketoadipic acid;3-OXOHEXANEDIOIC ACID;4-OXOHEXANEDIOIC ACID;Lactic acid impurity 112;Hexanedioic acid, 3-oxo-;β-Ketoadipic acid, 3-Oxohexanedioic acid
- CBNumber:
- CB1366079
- Molecular Formula:
- C6H8O5
- Molecular Weight:
- 160.12
- MOL File:
- 689-31-6.mol
- MSDS File:
- SDS
- Modify Date:
- 2024/9/4 16:41:34
| 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) |
SAFETY
Risk and Safety Statements
| Symbol(GHS) |  GHS07 |
|---|---|
| Signal word | Warning |
| Hazard statements | H315-H319-H335 |
| Precautionary statements | P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362 |
| Hazard Codes | Xi |
| Risk Statements | 36/37/38 |
| Safety Statements | 26-36 |
| WGK Germany | 3 |
3-Oxohexanedioic Acid Chemical Properties,Uses,Production
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
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chevron_rightPreparation Products
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