Cas no 653565-53-8 (Butanoic acid, 3-oxo-, cycloheptyl ester)
653565-53-8 structure
Product Name:Butanoic acid, 3-oxo-, cycloheptyl ester
CAS No:653565-53-8
MF:C11H18O3
MW:198.258823871613
CID:400612
PubChem ID:71376156
Update Time:2025-04-19
Butanoic acid, 3-oxo-, cycloheptyl ester Chemical and Physical Properties
Names and Identifiers
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- Butanoic acid, 3-oxo-, cycloheptyl ester
- cycloheptyl 3-oxobutanoate
- DTXSID80798872
- 653565-53-8
-
- Inchi： 1S/C11H18O3/c1-9(12)8-11(13)14-10-6-4-2-3-5-7-10/h10H,2-8H2,1H3
- InChI Key： GAEIHYPOJTWYDQ-UHFFFAOYSA-N
- SMILES： O(C(CC(C)=O)=O)C1CCCCCC1
Computed Properties
- Exact Mass: 198.12564
- Monoisotopic Mass: 198.125594432g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 203
- 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: 2.3
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
Butanoic acid, 3-oxo-, cycloheptyl ester Related Literature
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
653565-53-8 (Butanoic acid, 3-oxo-, cycloheptyl ester) Related Products
- 13195-66-9(3-Oxodecanoic Acid Ethyl Ester)
- 19150-71-1(Butanoic acid, 3-oxo-,octadecyl ester)
- 13562-84-0(Hexyl Acetoacetate)
- 13562-76-0(Butan-2-yl 3-Oxobutanoate)
- 4949-44-4(Ethyl 3-oxopentanoate)
- 542-08-5(Isopropyl acetoacetate)
- 105-50-0(Diethyl 3-oxopentanedioate)
- 3249-68-1(Ethyl butyrylacetate)
- 16436-00-3(Octyl 3-Oxobutanoate)
- 13562-81-7(Acetoacetic Acid 3-Pentyl Ester)
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