Cas no 110578-31-9 (Ethanone,1-[5-(2-methylpropyl)-3-isoxazolyl]-)
![Ethanone,1-[5-(2-methylpropyl)-3-isoxazolyl]- structure](https://ossimg.kuujia.com/scimg/111000/110578-31-9x500.png)
110578-31-9 structure
Product Name:Ethanone,1-[5-(2-methylpropyl)-3-isoxazolyl]-
CAS No:110578-31-9
MF:C9H13NO2
MW:167.205022573471
CID:128864
PubChem ID:13759266
Update Time:2025-04-18
Ethanone,1-[5-(2-methylpropyl)-3-isoxazolyl]- Chemical and Physical Properties
Names and Identifiers
-
- Ethanone,1-[5-(2-methylpropyl)-3-isoxazolyl]-
- Ethanone, 1-[5-(2-methylpropyl)-3-isoxazolyl]- (9CI)
- SCHEMBL17761981
- 1-[5-(2-METHYLPROPYL)-1,2-OXAZOL-3-YL]ETHANONE
- 1-(5-Isobutylisoxazol-3-yl)ethanone
- 110578-31-9
-
- Inchi： 1S/C9H13NO2/c1-6(2)4-8-5-9(7(3)11)10-12-8/h5-6H,4H2,1-3H3
- InChI Key： JQQQIHLGOQAZKT-UHFFFAOYSA-N
- SMILES： O1C(=CC(C(C)=O)=N1)CC(C)C
Computed Properties
- Exact Mass: 167.09469
- Monoisotopic Mass: 167.094628657g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 168
- 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
- XLogP3: 2
- Topological Polar Surface Area: 43.1?2
Experimental Properties
- PSA: 43.1
Ethanone,1-[5-(2-methylpropyl)-3-isoxazolyl]- Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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