Cas no 6957-06-8 (3-hexanone, 4-(p-tolyl)-,)
3-hexanone, 4-(p-tolyl)-, structure
Product Name:3-hexanone, 4-(p-tolyl)-,
3-hexanone, 4-(p-tolyl)-, Chemical and Physical Properties
Names and Identifiers
-
- 3-hexanone, 4-(p-tolyl)-,
- 3-Hexanone, 4-(p-tolyl)-,; NSC66199; AC1L3DSD; AC1Q2RUT; 4-(P-Tolyl)-3-Hexanone; NSC-66199; AKOS006343520;
- NSC66199
- AKOS006343520
- 4-(P-Tolyl)-3-Hexanone
- 4-(4-methylphenyl)-3-hexanone
- 6957-06-8
- 4-p-tolylhexan-3-one
- 4-(p-Tolyl)hexan-3-one
- NSC 66199
- NSC-66199
-
- Inchi： 1S/C13H18O/c1-4-12(13(14)5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3
- InChI Key： BFKWOJUMLYZWEE-UHFFFAOYSA-N
- SMILES： O=C(CC)C(C1C=CC(C)=CC=1)CC
Computed Properties
- Exact Mass: 190.13584
- Monoisotopic Mass: 190.135765193g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 178
- 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: 3.3
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- PSA: 17.07
3-hexanone, 4-(p-tolyl)-, Related Literature
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Julia M. Yeomans Soft Matter, 2010,6, 703-704
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Riccardo Spezia,Stefan Knecht,Benedetta Mennucci Phys. Chem. Chem. Phys., 2017,19, 17156-17166
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Jadwiga Frelek,Marcin Górecki,Marta ?aszcz,Agata Suszczyńska,Elemér Vass,Wojciech J. Szczepek Chem. Commun., 2012,48, 5295-5297
6957-06-8 (3-hexanone, 4-(p-tolyl)-,) Related Products
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