Cas no 287473-93-2 (2-Hexanone,4-hydroperoxy-)
2-Hexanone,4-hydroperoxy- structure
Product Name:2-Hexanone,4-hydroperoxy-
CAS No:287473-93-2
MF:C6H12O3
MW:132.157682418823
CID:248746
Update Time:2024-01-26
2-Hexanone,4-hydroperoxy- Chemical and Physical Properties
Names and Identifiers
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- 2-Hexanone,4-hydroperoxy-
- 2-Hexanone, 4-hydroperoxy- (9CI)
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- Inchi： 1S/C6H12O3/c1-3-6(9-8)4-5(2)7/h6,8H,3-4H2,1-2H3
- InChI Key： BPODHSIMBCVMGL-UHFFFAOYSA-N
- SMILES： CC(=O)CC(OO)CC
Computed Properties
- Exact Mass: 132.07866
- Monoisotopic Mass: 132.079
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 9
- Rotatable Bond Count: 4
- Complexity: 90.3
- 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
- Topological Polar Surface Area: 46.5A^2
Experimental Properties
- PSA: 46.53
2-Hexanone,4-hydroperoxy- Related Literature
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Xin Li,Liangliang Zhu,Sai Duan,Yanli Zhao,Hans ?gren Phys. Chem. Chem. Phys., 2014,16, 23854-23860
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Raktani Bikshapathi,Sai Prathima Parvathaneni,Vaidya Jayathirtha Rao Green Chem., 2017,19, 4446-4450
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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