Cas no 5431-94-7 ( )
structure
Product Name:
CAS No:5431-94-7
MF:C11H16O7
MW:260.240544319153
CID:940663
PubChem ID:224841
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 1-O-ethyl 1-O,4-O-dimethyl 2-oxobutane-1,1,4-tricarboxylate
- 1-ethyl 1,4-dimethyl 2-oxobutane-1,1,4-tricarboxylate
- AC1L5DLF
- AC1Q5YQ0
- AG-J-18699
- AR-1C2852
- CTK5A0478
- NSC13666
- NSC-13666
- NSC 13666
- DTXSID10279669
- 5431-94-7
-
-
- Inchi： 1S/C11H16O7/c1-4-18-11(15)9(10(14)17-3)7(12)5-6-8(13)16-2/h9H,4-6H2,1-3H3
- InChI Key： VZZXYNYDLCXUIM-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C(=O)OC)C(CCC(=O)OC)=O)=O
Computed Properties
- Exact Mass: 260.08958
- Monoisotopic Mass: 260.09
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 18
- Rotatable Bond Count: 10
- Complexity: 334
- 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
- XLogP3: 0.2
- Topological Polar Surface Area: 96?2
Experimental Properties
- Density: 1.193
- Boiling Point: 326.2°C at 760 mmHg
- Flash Point: 140.7°C
- Refractive Index: 1.447
- PSA: 95.97
- LogP: -0.13900
Related Literature
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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
-
Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
-
Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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