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| CAS No.: | 626-51-7 |
|---|---|
| Name: | 3-Methylglutaric acid |
| Article Data: | 55 |
| Molecular Structure: | |
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| Formula: | C6H10O4 |
| Molecular Weight: | 146.143 |
| Synonyms: | beta-Methylglutaric acid; |
| EINECS: | 210-951-5 |
| Density: | 1.246 g/cm3 |
| Melting Point: | 81-86 °C(lit.) |
| Boiling Point: | 332.7 °C at 760 mmHg |
| Flash Point: | 148.8 °C |
| Solubility: | Soluble in water, and ethanol. |
| Appearance: | WHITE FINE CRYSTALLINE POWDER |
| Hazard Symbols: |
 Xi
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| Risk Codes: | R36/37/38 |
| Safety: | 26-36 |
| PSA: | 74.60000 |
| LogP: | 0.57190 |
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Specification
The 3-Methylglutaric acid, with the CAS registry number of 626-51-7, is also known as beta-Methylglutaric acid. It belongs to the product categories of C6; Carbonyl Compounds; Carboxylic Acids. Its EINECS registry number is 210-951-5. This chemical's molecular formula is C6H10O4 and molecular weight is 146.14. What's more, its IUPAC name is 3-Methylpentanedioic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, it should avoid contact with oxidant.
Physical properties about the 3-Methylglutaric acid are: (1)ACD/LogP: -0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.35; (4)ACD/LogD (pH 7.4): -5.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 32.93 cm3; (15)Molar Volume: 117.2 cm3; (16)Surface Tension: 50.1 dyne/cm; (17)Density: 1.246 g/cm3; (18)Flash Point: 148.8 °C; (19)Enthalpy of Vaporization: 63.26 kJ/mol; (20)Boiling Point: 332.7 °C at 760 mmHg; (21)Vapour Pressure: 2.76E-05 mmHg at 25 °C.
Preparation: this chemical is prepared by 3-Methyl-pentane-1,5-diol. The reaction needs reagent N2O4 and solvent HNO3. The reaction temperature is 50 °C. The yield is about 33 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 3-Methyl-pentane-1,5-diol. This reaction needs reagents BH3 and THF. The reaction time is 18 h. The yield is about 75 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1) SMILES:O=C(O)CCC(C(=O)O)C
(2) InChI:InChI=1/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
(3) InChIKey:AQYCMVICBNBXNA-UHFFFAOYAH