Cas no 298204-46-3 (Cyclohexanecarboxylic acid, 2-oxo-, 2-methylpropyl ester)
298204-46-3 structure
Product Name:Cyclohexanecarboxylic acid, 2-oxo-, 2-methylpropyl ester
CAS No:298204-46-3
MF:C11H18O3
MW:198.258823871613
CID:1443425
Update Time:2024-08-24
Cyclohexanecarboxylic acid, 2-oxo-, 2-methylpropyl ester Chemical and Physical Properties
Names and Identifiers
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- Cyclohexanecarboxylic acid, 2-oxo-, 2-methylpropyl ester
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- Inchi： 1S/C11H18O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h8-9H,3-7H2,1-2H3
- InChI Key： YXRGWDHDYZKMPB-UHFFFAOYSA-N
- SMILES： C1(C(OCC(C)C)=O)CCCCC1=O
Computed Properties
- Exact Mass: 198.12564
- Monoisotopic Mass: 198.126
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 221
- 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: 43.4A^2
Experimental Properties
- Density: 1.040±0.06 g/cm3(Predicted)
- Boiling Point: 277.6±33.0 °C(Predicted)
- PSA: 43.37
- pka: 12.00±0.20(Predicted)
Cyclohexanecarboxylic acid, 2-oxo-, 2-methylpropyl ester Related Literature
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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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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
298204-46-3 (Cyclohexanecarboxylic acid, 2-oxo-, 2-methylpropyl ester) Related Products
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- 570-08-1(Diethyl 2-Acetylmalonate)
- 609-14-3(ethyl 2-methyl-3-oxobutanoate)
- 611-10-9(ethyl 2-oxocyclopentane-1-carboxylate)
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