Cas no 15904-30-0 (3-Pentanone, 1-hydroxy-2,2,4-trimethyl-)
15904-30-0 structure
Product Name:3-Pentanone, 1-hydroxy-2,2,4-trimethyl-
3-Pentanone, 1-hydroxy-2,2,4-trimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 3-Pentanone, 1-hydroxy-2,2,4-trimethyl-
- 1-hydroxy-2,2,4-trimethylpentan-3-one
- 2,2,4-Trimethyl-3-keto-pentanol
- SCHEMBL3676347
- PYSAJDICZJMKGG-UHFFFAOYSA-N
- DTXSID50333911
- 15904-30-0
- 1-hydroxy-2,2,4-trimethyl-3-pentanone
-
- Inchi： 1S/C8H16O2/c1-6(2)7(10)8(3,4)5-9/h6,9H,5H2,1-4H3
- InChI Key： PYSAJDICZJMKGG-UHFFFAOYSA-N
- SMILES： OCC(C)(C)C(C(C)C)=O
Computed Properties
- Exact Mass: 144.11508
- Monoisotopic Mass: 144.115029749g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 3
- Complexity: 125
- 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: 1.2
- Topological Polar Surface Area: 37.3?2
Experimental Properties
- PSA: 37.3
3-Pentanone, 1-hydroxy-2,2,4-trimethyl- Related Literature
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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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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