Cas no 33518-81-9 (Bis(3-acetyl-6-methyl-2H-pyran-2,4(3H)-dionato)calcium)
33518-81-9 structure
Product Name:Bis(3-acetyl-6-methyl-2H-pyran-2,4(3H)-dionato)calcium
CAS No:33518-81-9
MF:C16H14CaO8
MW:374.355564594269
CID:874296
Update Time:2023-08-03
Bis(3-acetyl-6-methyl-2H-pyran-2,4(3H)-dionato)calcium Chemical and Physical Properties
Names and Identifiers
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- bis(3-acetyl-6-methyl-2H-pyran-2,4(3H)-dionato)calcium
- Bis(3-acetyl-6-methyl-2H-pyran-2,4(3H)-dionato)calcium; calcium bis(3-acetyl-6-methyl-2-oxo-2H-pyran-4-olate)
- Calcium dehydroacetate
- calcium 3-acetyl-6-methyl-2-oxo-2H-pyran-4-olate
- Bis(3-acetyl-6-methyl-2H-pyran-2,4(3H)-dionato)calcium
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- Inchi： 1S/2C8H8O4.Ca/c2*1-4-3-6(10)7(5(2)9)8(11)12-4;/h2*3,10H,1-2H3;/q;;+2/p-2
- InChI Key： MFBPHBWAQKFBOH-UHFFFAOYSA-L
- SMILES： [Ca+2].O1C(C(C(C)=O)=C(C=C1C)[O-])=O.O1C(C(C(C)=O)=C(C=C1C)[O-])=O
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 25
- Rotatable Bond Count: 4
- Complexity: 688
- Topological Polar Surface Area: 133
Bis(3-acetyl-6-methyl-2H-pyran-2,4(3H)-dionato)calcium Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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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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