Cas no 56291-34-0 (2-Thiophenecarboxylic acid, tetrahydro-5,5-dimethyl-3-oxo-, ethyl ester)
56291-34-0 structure
Product Name:2-Thiophenecarboxylic acid, tetrahydro-5,5-dimethyl-3-oxo-, ethyl ester
CAS No:56291-34-0
MF:C9H14O3S
MW:202.270661830902
CID:349291
PubChem ID:12716257
Update Time:2025-04-19
2-Thiophenecarboxylic acid, tetrahydro-5,5-dimethyl-3-oxo-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-Thiophenecarboxylic acid, tetrahydro-5,5-dimethyl-3-oxo-, ethyl ester
- ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate
- 56291-34-0
- ethyl 5,5-dimethyl-3-oxotetrahydrothiophene-2-carboxylate
- DTXSID90507831
- DVSXBIBNHUXLRW-UHFFFAOYSA-N
- SCHEMBL11792474
- Ethyl 5,5-dimethyl-3-oxo-tetrahydrothiophene-2-carboxylate
-
- Inchi： 1S/C9H14O3S/c1-4-12-8(11)7-6(10)5-9(2,3)13-7/h7H,4-5H2,1-3H3
- InChI Key： DVSXBIBNHUXLRW-UHFFFAOYSA-N
- SMILES： S1C(C(=O)OCC)C(CC1(C)C)=O
Computed Properties
- Exact Mass: 202.06642
- Monoisotopic Mass: 202.06636548g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 235
- 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: 1.5
- Topological Polar Surface Area: 68.7?2
Experimental Properties
- PSA: 43.37
2-Thiophenecarboxylic acid, tetrahydro-5,5-dimethyl-3-oxo-, ethyl ester Related Literature
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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