Cas no 112139-40-9 (Cyclobutanecarboxylic acid, 2-(hydroxymethyl)-3-oxo-, methyl ester, trans- (9CI))
112139-40-9 structure
Product Name:Cyclobutanecarboxylic acid, 2-(hydroxymethyl)-3-oxo-, methyl ester, trans- (9CI)
CAS No:112139-40-9
MF:C7H10O4
MW:158.151902675629
CID:1199826
Update Time:2024-08-04
Cyclobutanecarboxylic acid, 2-(hydroxymethyl)-3-oxo-, methyl ester, trans- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Cyclobutanecarboxylic acid, 2-(hydroxymethyl)-3-oxo-, methyl ester, trans- (9CI)
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- Inchi： 1S/C7H10O4/c1-11-7(10)4-2-6(9)5(4)3-8/h4-5,8H,2-3H2,1H3/t4-,5+/m1/s1
- InChI Key： LUERNSZWHOYFAS-UHNVWZDZSA-N
- SMILES： [C@@H]1(C(OC)=O)CC(=O)[C@H]1CO
Computed Properties
- Exact Mass: 158.0579
- Monoisotopic Mass: 158.058
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 3
- Complexity: 187
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 63.6A^2
Experimental Properties
- PSA: 63.6
Cyclobutanecarboxylic acid, 2-(hydroxymethyl)-3-oxo-, methyl ester, trans- (9CI) Related Literature
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
112139-40-9 (Cyclobutanecarboxylic acid, 2-(hydroxymethyl)-3-oxo-, methyl ester, trans- (9CI)) Related Products
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- 695-95-4(Methyl 3-oxocyclobutane-1-carboxylate)
- 42558-54-3(Methyl 4-methyl-3-oxopentanoate)
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