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| CAS No.: | 5746-90-7 |
|---|---|
| Name: | 3-METHYLGLUTACONIC ACID |
| Article Data: | 10 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C6H8O4 |
| Molecular Weight: | 144.127 |
| Synonyms: | Glutaconicacid, 3-methyl- (6CI,7CI,8CI);3-Methylglutaconic acid;NSC 249232;b-Methylglutaconic acid; |
| Density: | 1.307 g/cm3 |
| Melting Point: | 115 °C |
| Boiling Point: | 399.4 °C at 760 mmHg |
| Flash Point: | 209.5 °C |
| PSA: | 74.60000 |
| LogP: | 0.49200 |
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- Total:27 Page 1 of 1 1
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Specification
This chemical is called 3-Methylglutaconic acid, and its systematic name is 3-Methyl-2-pentenedioic acid. With the molecular formula of C6H8O4, its molecular weight is 144.13. The CAS registry number of this chemical is 5746-90-7.
Other characteristics of the 3-Methylglutaconic acid can be summarised as followings: (1)ACD/LogP: 0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.12; (4)ACD/LogD (pH 7.4): -4.02; (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: 3; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 32.87 cm3; (15)Molar Volume: 110.2 cm3; (16)Polarizability: 13.03×10-24cm3; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.307 g/cm3; (19)Flash Point: 209.5 °C; (20)Enthalpy of Vaporization: 71.34 kJ/mol; (21)Boiling Point: 399.4 °C at 760 mmHg; (22)Vapour Pressure: 1.71E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)C=C(C)CC(=O)O
2.InChI: InChI=1/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)
3.InChIKey: WKRBKYFIJPGYQC-UHFFFAOYAU