Cas no 831-53-8 (4H-Pyran-2,6-dicarboxylicacid, 3-hydroxy-4-oxo-, calcium salt (1:1))
831-53-8 structure
Product Name:4H-Pyran-2,6-dicarboxylicacid, 3-hydroxy-4-oxo-, calcium salt (1:1)
CAS No:831-53-8
MF:C7H2CaO7
MW:238.164581775665
CID:726611
PubChem ID:54686185
Update Time:2025-04-19
4H-Pyran-2,6-dicarboxylicacid, 3-hydroxy-4-oxo-, calcium salt (1:1) Chemical and Physical Properties
Names and Identifiers
-
- 4H-Pyran-2,6-dicarboxylicacid, 3-hydroxy-4-oxo-, calcium salt (1:1)
- calcium 3-hydroxy-4-oxopyran-2,6-dicarboxylate
- calcium,6-carboxy-5-oxido-4-oxopyran-2-carboxylate
- NS00042480
- DTXSID30232170
- 831-53-8
- EINECS 212-604-3
-
- Inchi： 1S/C7H4O7.Ca/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13;/h1,9H,(H,10,11)(H,12,13);/q;+2/p-2
- InChI Key： WJAFWYSUARCPKN-UHFFFAOYSA-L
- SMILES： [Ca+2].O1C(C(=O)[O-])=CC(C(=C1C(=O)O)[O-])=O
Computed Properties
- Exact Mass: 237.943
- Monoisotopic Mass: 237.943
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 15
- Rotatable Bond Count: 1
- Complexity: 381
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 127A^2
Experimental Properties
- Boiling Point: 353.8°C at 760 mmHg
- Flash Point: 149.8°C
4H-Pyran-2,6-dicarboxylicacid, 3-hydroxy-4-oxo-, calcium salt (1:1) Related Literature
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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Xiuxia Yang,Lei Zhao,Zhichao Liu,Shuyu Tian,Hao Zhang,Xuhui Xu,Jianbei Qiu,Xue Yu Phys. Chem. Chem. Phys., 2020,22, 16294-16300
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Camelia Henríquez,Edwin Palacio,Víctor Cerdà Anal. Methods, 2014,6, 8494-8504
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Yuan-Jun Tong,Lu-Dan Yu,Lu-Lu Wu,Shu-Ping Cao,Ru-Ping Liang,Li Zhang,Xing-Hua Xia,Jian-Ding Qiu Chem. Commun., 2018,54, 7487-7490
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