Cas no 98021-58-0 (2-Methylbut-3-ynoic acid)
2-Methylbut-3-ynoic acid structure
Product Name:2-Methylbut-3-ynoic acid
CAS No:98021-58-0
MF:C5H6O2
MW:98.0999417304993
CID:2168037
Update Time:2023-08-05
2-Methylbut-3-ynoic acid Chemical and Physical Properties
Names and Identifiers
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- 2-Methylbut-3-ynoic acid
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- Inchi: 1S/C5H6O2/c1-3-4(2)5(6)7/h1,4H,2H3,(H,6,7)
- InChI Key: XYSJPUFCXCNEJO-UHFFFAOYSA-N
- SMILES: OC(C(C#C)C)=O
Computed Properties
- Exact Mass: 98.037
- Monoisotopic Mass: 98.037
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 7
- Rotatable Bond Count: 1
- Complexity: 117
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 37.3
Experimental Properties
- Density: 1.091±0.06 g/cm3 (20 oC 760 Torr),
- Boiling Point: 187.1±23.0 oC (760 Torr),
- Flash Point: 82.2±17.3 oC,
- Solubility: Slightly soluble (26 g/l) (25 o C),
2-Methylbut-3-ynoic acid Related Literature
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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