|
|
| | 3-Methyladipic acid Basic information |
| Product Name: | 3-Methyladipic acid | | Synonyms: | 3-METHYLADIPIC ACID;3-METHYLHEXANEDIOIC ACID;3-methylhexanedioate;3-METHYLADIPIC ACID 99%;3-Methyladipic acid,99%;3-MethyladipicAcid>;Hexanedioic acid, 3-methyl-;3-methyladipate | | CAS: | 3058-01-3 | | MF: | C7H12O4 | | MW: | 160.17 | | EINECS: | 221-293-3 | | Product Categories: | API intermediates | | Mol File: | 3058-01-3.mol |  |
| | 3-Methyladipic acid Chemical Properties |
| Melting point | 100-102 °C (lit.) | | Boiling point | 230 °C/30 mmHg (lit.) | | density | 1.197 | | refractive index | 1.4336 (estimate) | | Fp | 171 °C | | storage temp. | Store at -20°C | | solubility | DMF: 14 mg/ml; DMSO: 12 mg/ml; Ethanol: 5 mg/ml; PBS (pH 7.2): 5 mg/ml | | pka | 4.66±0.10(Predicted) | | form | powder to crystal | | color | White to Almost white | | Water Solubility | 198.7g/L(25.9 ºC) | | InChI | 1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11) | | InChIKey | SYEOWUNSTUDKGM-UHFFFAOYSA-N | | SMILES | CC(CCC(O)=O)CC(O)=O | | CAS DataBase Reference | 3058-01-3(CAS DataBase Reference) |
| Hazard Codes | Xi | | Risk Statements | 36/37/38 | | Safety Statements | 26-36/37 | | WGK Germany | 3 | | HS Code | 29171990 | | Storage Class | 11 - Combustible Solids | | Hazard Classifications | Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| | 3-Methyladipic acid Usage And Synthesis |
| Chemical Properties | white fine crystalline powder | | Uses | 3-Methyladipic acid is the final metabolite in the ω-oxidation pathway. | | Definition | ChEBI: An alpha,omega-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3. | | Synthesis Reference(s) | The Journal of Organic Chemistry, 40, p. 1488, 1975 DOI: 10.1021/jo00898a024 | | IC 50 | Human Endogenous Metabolite | | References | [1] Wierzbicki AS, et al. Refsum's disease: a peroxisomal disorder affecting phytanic acid alpha-oxidation. J Neurochem. 2002 Mar;80(5):727-35. DOI:10.1046/j.0022-3042.2002.00766.x |
| | 3-Methyladipic acid Preparation Products And Raw materials |
|