Cas no 152193-04-9 (Butanedioic acid,2-cyano-2,3-dimethyl-, diethyl ester, (R*,S*)- (9CI))
152193-04-9 structure
Product Name:Butanedioic acid,2-cyano-2,3-dimethyl-, diethyl ester, (R*,S*)- (9CI)
CAS No:152193-04-9
MF:C11H17NO4
MW:227.2569835186
CID:99327
Update Time:2024-01-24
Butanedioic acid,2-cyano-2,3-dimethyl-, diethyl ester, (R*,S*)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Butanedioic acid,2-cyano-2,3-dimethyl-, diethyl ester, (R*,S*)- (9CI)
- Butanedioic acid, 2-cyano-2,3-dimethyl-, diethyl ester, (R*,S*)- (9CI)
- diethyl (2R,3S)-2-cyano-2,3-dimethylbutanedioate
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- Inchi： 1S/C11H17NO4/c1-5-15-9(13)8(3)11(4,7-12)10(14)16-6-2/h8H,5-6H2,1-4H3/t8-,11+/m1/s1
- InChI Key： GBHOITGWOMPVEV-KCJUWKMLSA-N
- SMILES： C(OCC)(=O)[C@](C#N)(C)[C@H](C)C(OCC)=O
Computed Properties
- Exact Mass: 227.11581
- Monoisotopic Mass: 227.116
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 7
- Complexity: 317
- 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: 76.4A^2
Experimental Properties
- Density: 1.077±0.06 g/cm3(Predicted)
- Boiling Point: 332.4±27.0 °C(Predicted)
- PSA: 76.39
Butanedioic acid,2-cyano-2,3-dimethyl-, diethyl ester, (R*,S*)- (9CI) 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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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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3. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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