Cas no 117525-33-4 (1-Propanone,1-(3,5-dimethyl-4-isoxazolyl)-)
117525-33-4 structure
Product Name:1-Propanone,1-(3,5-dimethyl-4-isoxazolyl)-
CAS No:117525-33-4
MF:C8H11NO2
MW:153.178442239761
CID:132798
PubChem ID:14088642
Update Time:2025-04-19
1-Propanone,1-(3,5-dimethyl-4-isoxazolyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1-Propanone,1-(3,5-dimethyl-4-isoxazolyl)-
- 1-Propanone,1-(3,5-dimethyl-4-isoxazolyl)-(9CI)
- 1-(3,5-Dimethylisoxazol-4-yl)propan-1-one
- SCHEMBL14665121
- 1-(3,5-Dimethyl-1,2-oxazol-4-yl)propan-1-one
- 117525-33-4
-
- Inchi： 1S/C8H11NO2/c1-4-7(10)8-5(2)9-11-6(8)3/h4H2,1-3H3
- InChI Key： UUPDJIYWNRTQDI-UHFFFAOYSA-N
- SMILES： O1C(C)=C(C(C)=N1)C(CC)=O
Computed Properties
- Exact Mass: 153.078978594g/mol
- Monoisotopic Mass: 153.078978594g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 158
- 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: 1.3
- Topological Polar Surface Area: 43.1?2
1-Propanone,1-(3,5-dimethyl-4-isoxazolyl)- Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Christian K. Rank,Alexander W. Jones,Tatjana Wall,Patrick Di Martino-Fumo,Sarah Schr?ck,Markus Gerhards,Frederic W. Patureau Chem. Commun., 2019,55, 13749-13752
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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