Cas no 62663-65-4 (2-Cyclohexen-1-one, 3-hydroxy-5-(1-methylethyl)-2-(1-oxobutyl)-)
62663-65-4 structure
Product Name:2-Cyclohexen-1-one, 3-hydroxy-5-(1-methylethyl)-2-(1-oxobutyl)-
CAS No:62663-65-4
MF:C13H20O3
MW:224.296104431152
CID:436172
PubChem ID:21720693
Update Time:2025-04-19
2-Cyclohexen-1-one, 3-hydroxy-5-(1-methylethyl)-2-(1-oxobutyl)- Chemical and Physical Properties
Names and Identifiers
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- 2-Cyclohexen-1-one, 3-hydroxy-5-(1-methylethyl)-2-(1-oxobutyl)-
- 2-(1-hydroxybutylidene)-5-propan-2-ylcyclohexane-1,3-dione
- 62663-65-4
- DTXSID40617338
- 2-(1-Hydroxybutylidene)-5-(propan-2-yl)cyclohexane-1,3-dione
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- Inchi： 1S/C13H20O3/c1-4-5-10(14)13-11(15)6-9(8(2)3)7-12(13)16/h8-9,14H,4-7H2,1-3H3/b13-10-
- InChI Key： BKTZYLLPTORZCC-RAXLEYEMSA-N
- SMILES： O=C1/C(=C(\CCC)/O)/C(CC(C1)C(C)C)=O
Computed Properties
- Exact Mass: 224.1413
- Monoisotopic Mass: 224.14124450g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 306
- 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: 2.9
- Topological Polar Surface Area: 54.4?2
Experimental Properties
- PSA: 54.37
2-Cyclohexen-1-one, 3-hydroxy-5-(1-methylethyl)-2-(1-oxobutyl)- Related Literature
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Bruce Parkinson Energy Environ. Sci., 2010,3, 509-511
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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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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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