Cas no 245094-61-5 (2-Hexanone,5-hydroperoxy-)
2-Hexanone,5-hydroperoxy- structure
Product Name:2-Hexanone,5-hydroperoxy-
CAS No:245094-61-5
MF:C6H12O3
MW:132.157682418823
CID:245930
Update Time:2024-01-26
2-Hexanone,5-hydroperoxy- Chemical and Physical Properties
Names and Identifiers
-
- 2-Hexanone,5-hydroperoxy-
- 2-Hexanone, 5-hydroperoxy- (9CI)
- 5-hydroperoxyhexan-2-one
- 2-Hexanone, 5-hydroperoxy-
-
- Inchi： 1S/C6H12O3/c1-5(7)3-4-6(2)9-8/h6,8H,3-4H2,1-2H3
- InChI Key： XXENGSKOCXRCDY-UHFFFAOYSA-N
- SMILES： CC(=O)CCC(OO)C
Computed Properties
- Exact Mass: 132.079
- 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
- Density: 1.024±0.06 g/cm3(Predicted)
- Boiling Point: 255.3±23.0 °C(Predicted)
- pka: 12.46±0.10(Predicted)
2-Hexanone,5-hydroperoxy- Related Literature
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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4. Estimating and correcting interference fringes in infrared spectra in infrared hyperspectral imagingGhazal Azarfar,Ebrahim Aboualizadeh,Nicholas M. Walter,Simona Ratti,Camilla Olivieri,Alessandra Norici,Michael Nasse,Achim Kohler,Mario Giordano Analyst, 2018,143, 4674-4683
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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