Cas no 112139-39-6 (Cyclobutanecarboxylic acid, 2-(hydroxymethyl)-3-oxo-, methyl ester, cis- (9CI))
112139-39-6 structure
Product Name:Cyclobutanecarboxylic acid, 2-(hydroxymethyl)-3-oxo-, methyl ester, cis- (9CI)
CAS No:112139-39-6
MF:C7H10O4
MW:158.151902675629
CID:1199825
PubChem ID:45083978
Update Time:2025-04-20
Cyclobutanecarboxylic acid, 2-(hydroxymethyl)-3-oxo-, methyl ester, cis- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Cyclobutanecarboxylic acid, 2-(hydroxymethyl)-3-oxo-, methyl ester, cis- (9CI)
- 112139-39-6
- Cyclobutanecarboxylic acid,2-(hydroxymethyl)-3-oxo-,methyl ester,cis-(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-RFZPGFLSSA-N
- SMILES： O=C1C[C@@H](C(=O)OC)[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
- XLogP3: -0.6
Experimental Properties
- PSA: 63.6
Cyclobutanecarboxylic acid, 2-(hydroxymethyl)-3-oxo-, methyl ester, cis- (9CI) Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
112139-39-6 (Cyclobutanecarboxylic acid, 2-(hydroxymethyl)-3-oxo-, methyl ester, cis- (9CI)) Related Products
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