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CAS No.: | 10276-09-2 |
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Name: | 2,2-dimethylbut-3-enoic acid |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C6H10O2 |
Molecular Weight: | 114.144 |
Synonyms: | 3-Butenoic acid,2,2-dimethyl-; |
Density: | 0.973 g/cm3 |
Melting Point: | -6 °C |
Boiling Point: | 186.773 °C at 760 mmHg |
Flash Point: | 84.257 °C |
PSA: | 37.30000 |
LogP: | 1.28320 |
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2,2-Dimethyl-3-butenoic acid is an organic compound with the formula C6H10O2, and its systematic name is the same with the product name. With the CAS registry number 10276-09-2, it is also named as 3-Butenoic acid,2,2-dimethyl-. In addition, the molecular weight is 114.14.
Physical properties of 2,2-Dimethyl-3-butenoic acid are: (1)ACD/LogP: 1.091; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.02; (4)ACD/LogD (pH 7.4): -1.82; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 7.23; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 31.102 cm3; (15)Molar Volume: 117.344 cm3; (16)Polarizability: 12.33×10-24cm3; (17)Surface Tension: 30.94 dyne/cm; (18)Density: 0.973 g/cm3; (19)Flash Point: 84.257 °C; (20)Enthalpy of Vaporization: 46.632 kJ/mol; (21)Boiling Point: 186.773 °C at 760 mmHg; (22)Vapour Pressure: 0.29 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,2-dimethyl-but-3-enoic acid ethyl ester at the temperature of 20 °C. This reaction will need reagent NaOH and solvent ethanol with the reaction time of 16 hours. The yield is about 99%.
Uses of 2,2-Dimethyl-3-butenoic acid: it can be used to produce dihydro-4-acetoxy-3,3-dimethyl-2(3H)-furanone at the temperature of 70 °C. It will need reagents ammonium persulfate, trifluoromethanesulfonic acid. The yield is about 71%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(\C=C)(C)C
(2)Std. InChI: InChI=1S/C6H10O2/c1-4-6(2,3)5(7)8/h4H,1H2,2-3H3,(H,7,8)
(3)Std. InChIKey: SCFWAOWWAANBPY-UHFFFAOYSA-N