Cas no 61291-39-2 (Propanedioic acid, 3-thienyl-, mono(2-methylpropyl) ester)
61291-39-2 structure
Product Name:Propanedioic acid, 3-thienyl-, mono(2-methylpropyl) ester
CAS No:61291-39-2
MF:C11H13O4S
MW:241.283522367477
CID:485635
PubChem ID:71397357
Update Time:2025-04-19
Propanedioic acid, 3-thienyl-, mono(2-methylpropyl) ester Chemical and Physical Properties
Names and Identifiers
-
- Propanedioic acid, 3-thienyl-, mono(2-methylpropyl) ester
- 3-(2-methylpropoxy)-3-oxo-2-thiophen-3-ylpropanoate
- DTXSID00818864
- 61291-39-2
- 3-(2-Methylpropoxy)-3-oxo-2-(thiophen-3-yl)propanoate
-
- Inchi： 1S/C11H14O4S/c1-7(2)5-15-11(14)9(10(12)13)8-3-4-16-6-8/h3-4,6-7,9H,5H2,1-2H3,(H,12,13)/p-1
- InChI Key： XXGGDIVMXYHJSA-UHFFFAOYSA-M
- SMILES： S1C=CC(=C1)C(C(=O)[O-])C(=O)OCC(C)C
Computed Properties
- Exact Mass: 241.05349
- Monoisotopic Mass: 241.05345507g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 259
- 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
- XLogP3: 3.2
- Topological Polar Surface Area: 94.7?2
Experimental Properties
- PSA: 66.43
Propanedioic acid, 3-thienyl-, mono(2-methylpropyl) ester Related Literature
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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