| Identification | More | [Name]
3-Methyladipic acid | [CAS]
3058-01-3 | [Synonyms]
3-METHYLADIPIC ACID
3-METHYLHEXANEDIOIC ACID
3-METHYLADIPIC ACID 99%
3-methylhexanedioate | [EINECS(EC#)]
221-293-3 | [Molecular Formula]
C7H12O4 | [MDL Number]
MFCD00002804 | [Molecular Weight]
160.17 | [MOL File]
3058-01-3.mol |
| Chemical Properties | Back Directory | [Appearance]
white fine crystalline powder | [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 | [form ]
powder to crystal | [pka]
4.66±0.10(Predicted) | [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) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37:Wear suitable protective clothing and gloves . | [WGK Germany ]
3
| [HS Code ]
29171990 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [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 |
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