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| CAS No.: | 53774-20-2 |
|---|---|
| Name: | 2-METHYL-3-BUTENOIC ACID |
| Molecular Structure: | |
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|
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| Formula: | C5H8O2 |
| Molecular Weight: | 100.117 |
| Synonyms: | 2-Methylbut-3-enoic acid; |
| Density: | 0.989 g/cm3 |
| Melting Point: | 20.44°C (estimate) |
| Boiling Point: | 176.7 °C at 760 mmHg |
| Flash Point: | 74.3 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| PSA: | 37.30000 |
| LogP: | 0.89310 |
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Specification
The 3-Butenoic acid,2-methyl-, with the CAS registry number of 53774-20-2, is also known as 2-Methylbut-3-enoic acid. This chemical's molecular formula is C5H8O2 and molecular weight is 100.115820. What's more, its IUPAC name is 2-Methylbut-3-enoic acid.
Physical properties about the 3-Butenoic acid,2-methyl- are: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.28; (4)ACD/LogD (pH 7.4): -2.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.94; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.436; (14)Molar Refractivity: 26.46 cm3; (15)Molar Volume: 101.1 cm3; (16)Surface Tension: 31.2 dyne/cm; (17)Density: 0.989 g/cm3; (18)Flash Point: 74.3 °C; (19)Enthalpy of Vaporization: 45.54 kJ/mol; (20)Boiling Point: 176.7 °C at 760 mmHg; (21)Vapour Pressure: 0.512 mmHg at 25 °C.
Preparation: this chemical is prepared by (E)-2-Methyl-but-2-enoic acid. The reaction needs reagent Lithium and solvent Tetrahydrofuran. The reaction time is 1 h. The yield is about 82.9 %.
Uses: it is used to produce other chemicals. For example, it is used to produce 2-Methyl-but-3-en-1-ol. This reaction needs reagent LiAlH4. Meanwhile, it needs solvent Diethyl ether. The yield is about 75 %.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it may causes burns. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(\C=C)C
(2) InChI: InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3-4H,1H2,2H3,(H,6,7)
(3) InChIKey: GQWNPIKWYPQUPI-UHFFFAOYAR