Cas no 94108-03-9 (carboxymethyl-trimethyl-azanium; (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
94108-03-9 structure
Product Name:carboxymethyl-trimethyl-azanium; (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CAS No:94108-03-9
MF:C11H23NO9
MW:313.301624536514
CID:811573
Update Time:2024-02-01
carboxymethyl-trimethyl-azanium; (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate Chemical and Physical Properties
Names and Identifiers
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- BETAINE D-GLUCONATE
- (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
- carboxymethyl-trimethyl-azanium
- D-Gluconic acid, ion(1-), 1-carboxy-N,N,N-trimethylmethanaminium
- Einecs 302-340-8
- carboxymethyl-trimethyl-azanium; (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
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- Inchi： 1S/C6H12O7.C5H11NO2/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-6(2,3)4-5(7)8/h2-5,7-11H,1H2,(H,12,13);4H2,1-3H3/t2-,3-,4+,5-;/m1./s1
- InChI Key： UQBXMPGEPBEEAU-JJKGCWMISA-N
- SMILES： [O-]C(C[N+](C)(C)C)=O.C(O)(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
Computed Properties
- Exact Mass: 313.137
- Monoisotopic Mass: 313.137
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 6
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 21
- Rotatable Bond Count: 6
- Complexity: 258
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 179A^2
Experimental Properties
- Boiling Point: 673.6°Cat760mmHg
- Flash Point: 375.2°C
carboxymethyl-trimethyl-azanium; (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate Related Literature
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Congyu Li,Wenfu Wang,Haiyan Wang,Guokai Yan,Weiyang Dong,Zhaosheng Chu,Huan Wang,Yang Chang RSC Adv., 2021,11, 26721-26731
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Zhizhen Lai,Mo Zhang,Jinyu Zhou,Tianjing Chen,Dan Li,Xuejing Shen,Jia Liu,Jiang Zhou,Zhili Li Analyst, 2021,146, 4261-4267
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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