Cas no 100056-95-9 (1-Propanone, 1-(2,5-dimethyl-3-thienyl)-2,2-dimethyl-)
100056-95-9 structure
Product Name:1-Propanone, 1-(2,5-dimethyl-3-thienyl)-2,2-dimethyl-
CAS No:100056-95-9
MF:C11H16OS
MW:196.309142112732
CID:1124473
Update Time:2024-07-27
1-Propanone, 1-(2,5-dimethyl-3-thienyl)-2,2-dimethyl- Chemical and Physical Properties
Names and Identifiers
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- 1-Propanone, 1-(2,5-dimethyl-3-thienyl)-2,2-dimethyl-
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- Inchi： 1S/C11H16OS/c1-7-6-9(8(2)13-7)10(12)11(3,4)5/h6H,1-5H3
- InChI Key： BXPZWUUNIKUVER-UHFFFAOYSA-N
- SMILES： C(C1C=C(C)SC=1C)(=O)C(C)(C)C
Computed Properties
- Exact Mass: 196.092186g/mol
- Monoisotopic Mass: 196.092186g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 205
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Molecular Weight: 196.31g/mol
- XLogP3: 3.5
- Topological Polar Surface Area: 45.3?2
Experimental Properties
- Density: 1.019±0.06 g/cm3(Predicted)
- Boiling Point: 97-99 °C(Press: 5 Torr)
1-Propanone, 1-(2,5-dimethyl-3-thienyl)-2,2-dimethyl- Related Literature
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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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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