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| CAS No.: | 56663-76-4 |
|---|---|
| Name: | 2,2-DIMETHYL-BUT-3-YNOIC ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C6H8O2 |
| Molecular Weight: | 112.128 |
| Synonyms: | 2,2-Dimethylbut-3-ynoicacid; |
| Density: | 1.057 g/cm3 |
| Boiling Point: | 188.246 °C at 760 mmHg |
| Flash Point: | 85.6 °C |
| Solubility: | at 25 deg C (mg/L): 2.67e+004 |
| PSA: | 37.30000 |
| LogP: | 0.73040 |
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- Total:24 Page 1 of 1 1
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Specification
The 3-Butynoic acid, 2, 2-dimethyl-, with the CAS registry number 56663-76-4, is also known as AKOS 91882. This chemical's molecular formula is C6H8O2 and molecular weight is 112.13. What's more, its systematic name is 2, 2-Dimethylbut-3-ynoic acid.
Physical properties about 3-Butynoic acid, 2, 2-dimethyl- are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 37.3 Å2; (11)Index of Refraction: 1.463; (12)Molar Refractivity: 29.204 cm3; (13)Molar Volume: 106.015 cm3; (14)Polarizability: 11.577×10-24 cm3; (15)Surface Tension: 40.079 dyne/cm; (16)Density: 1.058 g/cm3; (17)Flash Point: 85.578 °C; (18)Enthalpy of Vaporization: 46.792 kJ/mol; (19)Boiling Point: 188.246 °C at 760 mmHg; (20)Vapour Pressure: 0.271 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: C#CC(C)(C)C(O)=O
(2) InChI: InChI=1/C6H8O2/c1-4-6(2,3)5(7)8/h1H,2-3H3,(H,7,8)
(3) InChIKey: WCDPCILUMOPENA-UHFFFAOYAM