Cas no 33919-00-5 (2,5-Cyclohexadien-1-one, 4-hydroperoxy-2,4,6-trimethyl-)
33919-00-5 structure
Product Name:2,5-Cyclohexadien-1-one, 4-hydroperoxy-2,4,6-trimethyl-
CAS No:33919-00-5
MF:C9H12O3
MW:168.189783096313
CID:1460723
PubChem ID:11332688
Update Time:2025-04-20
2,5-Cyclohexadien-1-one, 4-hydroperoxy-2,4,6-trimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 2,5-Cyclohexadien-1-one, 4-hydroperoxy-2,4,6-trimethyl-
- 4-hydroperoxy-2,4,6-trimethylcyclohexa-2,5-dien-1-one
- SCHEMBL1683958
- 33919-00-5
- DTXSID00462583
-
- Inchi： 1S/C9H12O3/c1-6-4-9(3,12-11)5-7(2)8(6)10/h4-5,11H,1-3H3
- InChI Key： CKLSVNJAXXVWMK-UHFFFAOYSA-N
- SMILES： O(C1(C)C=C(C)C(C(C)=C1)=O)O
Computed Properties
- Exact Mass: 168.07866
- Monoisotopic Mass: 168.078644241g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 252
- 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
- Topological Polar Surface Area: 46.5?2
Experimental Properties
- PSA: 46.53
2,5-Cyclohexadien-1-one, 4-hydroperoxy-2,4,6-trimethyl- Related Literature
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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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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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
33919-00-5 (2,5-Cyclohexadien-1-one, 4-hydroperoxy-2,4,6-trimethyl-) Related Products
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