Cas no 5793-87-3 (Cyclohexanecarboxylicacid, 1,3,4,5-tetrahydroxy-, calcium salt (2:1), (1a,3a,4a,5b)- (9CI))
5793-87-3 structure
Product Name:Cyclohexanecarboxylicacid, 1,3,4,5-tetrahydroxy-, calcium salt (2:1), (1a,3a,4a,5b)- (9CI)
CAS No:5793-87-3
MF:C14H22CaO12
MW:422.395285129547
CID:373081
PubChem ID:110712
Update Time:2025-04-19
Cyclohexanecarboxylicacid, 1,3,4,5-tetrahydroxy-, calcium salt (2:1), (1a,3a,4a,5b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Cyclohexanecarboxylicacid, 1,3,4,5-tetrahydroxy-, calcium salt (2:1), (1a,3a,4a,5b)- (9CI)
- calcium quinate
- calcium bis(1,3,4,5-tetrahydroxycyclohexanecarboxylate)
- calcium,1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
- CALCIUM BIS(1,3,4,5-TETRAHYDROXYCYCLOHEXANE-1-CARBOXYLATE)
- EINECS 227-333-6
- 5793-87-3
- NS00082700
- DTXSID40973507
-
- Inchi： 1S/2C7H12O6.Ca/c2*8-3-1-7(13,6(11)12)2-4(9)5(3)10;/h2*3-5,8-10,13H,1-2H2,(H,11,12);/q;;+2/p-2
- InChI Key： LUULGDQBMOTIRA-UHFFFAOYSA-L
- SMILES： [Ca+2].OC1(C(=O)[O-])CC(C(C(C1)O)O)O.OC1(C(=O)[O-])CC(C(C(C1)O)O)O
Computed Properties
- Exact Mass: 422.07366
- Monoisotopic Mass: 422.074
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 8
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 27
- Rotatable Bond Count: 0
- Complexity: 198
- Covalently-Bonded Unit Count: 3
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 4
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 242?2
Experimental Properties
- Boiling Point: 438.4°Cat760mmHg
- Flash Point: 233.1°C
- PSA: 242.1
Cyclohexanecarboxylicacid, 1,3,4,5-tetrahydroxy-, calcium salt (2:1), (1a,3a,4a,5b)- (9CI) Related Literature
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Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
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Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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Piotr Szcze?niak,Sebastian Stecko RSC Adv., 2015,5, 30882-30888
5793-87-3 (Cyclohexanecarboxylicacid, 1,3,4,5-tetrahydroxy-, calcium salt (2:1), (1a,3a,4a,5b)- (9CI)) Related Products
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