Cas no 121952-83-8 (Einecs 233-897-4)
Einecs 233-897-4 structure
Product Name:Einecs 233-897-4
CAS No:121952-83-8
MF:C8H12O5
MW:188.177883148193
CID:2647319
Update Time:2023-04-05
Einecs 233-897-4 Chemical and Physical Properties
Names and Identifiers
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- Einecs 233-897-4
- Butanedioic acid, 2-acetyl-, 1,4-dimethyl ester
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- Inchi： 1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3
- InChI Key： XREKLQOUFWBSFH-UHFFFAOYSA-N
- SMILES： C(OC)(=O)C(C(C)=O)CC(OC)=O
Computed Properties
- Exact Mass: 188.068
- Monoisotopic Mass: 188.068
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 6
- 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: 69.7A^2
Experimental Properties
- Color/Form: Colorless crystal
- Density: 1.14
- Boiling Point: 261.1°Cat760mmHg
- Flash Point: 110.2°C
- Refractive Index: 1.43
Einecs 233-897-4 Related Literature
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Goonay Yousefalizadeh,Shideh Ahmadi,Nicholas J. Mosey,Kevin G. Stamplecoskie Nanoscale, 2021,13, 242-252
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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