Cas no 56681-01-7 ((Z)-1-(2,3,6-trimethylphenyl)but-2-en-1-one)
56681-01-7 structure
Product Name:(Z)-1-(2,3,6-trimethylphenyl)but-2-en-1-one
(Z)-1-(2,3,6-trimethylphenyl)but-2-en-1-one Chemical and Physical Properties
Names and Identifiers
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- (Z)-1-(2,3,6-trimethylphenyl)but-2-en-1-one
- 1-(2,3,6-trimethylphenyl)-2-buten-1-one
- 1-(2,3,6-trimethylphenyl)but-2-en-1-one
- (2Z)-1-(2,3,6-trimethylphenyl)but-2-en-1-one
- DTXSID401278903
- 56681-01-7
- NS00055214
-
- Inchi： 1S/C13H16O/c1-5-6-12(14)13-10(3)8-7-9(2)11(13)4/h5-8H,1-4H3
- InChI Key： BKPHNRBKDWTWOI-UHFFFAOYSA-N
- SMILES： O=C(C=CC)C1C(C)=CC=C(C)C=1C
Computed Properties
- Exact Mass: 188.12018
- Monoisotopic Mass: 188.120115130g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 229
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 3.5
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- PSA: 17.07
(Z)-1-(2,3,6-trimethylphenyl)but-2-en-1-one Related Literature
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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