Cas no 57618-22-1 (Butanoic acid,2-hydroxy-3-methyl-, calcium salt (2:1), (2S)-)
57618-22-1 structure
Product Name:Butanoic acid,2-hydroxy-3-methyl-, calcium salt (2:1), (2S)-
CAS No:57618-22-1
MF:C10H18CaO6
MW:274.324323177338
CID:375998
PubChem ID:6453512
Update Time:2025-04-19
Butanoic acid,2-hydroxy-3-methyl-, calcium salt (2:1), (2S)- Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid,2-hydroxy-3-methyl-, calcium salt (2:1), (2S)-
- Calcium bis((S)-2-hydroxy-3-methylbutyrate)
- calcium bis[(S)-2-hydroxy-3-methylbutyrate]
- calcium,(2S)-2-hydroxy-3-methylbutanoate
- SCHEMBL839431
- NS00086210
- DTXSID00206282
- EINECS 260-852-6
- 57618-22-1
-
- Inchi： 1S/2C5H10O3.Ca/c2*1-3(2)4(6)5(7)8;/h2*3-4,6H,1-2H3,(H,7,8);/q;;+2/p-2/t2*4-;/m00./s1
- InChI Key： CLWNJPHDLVMMEU-SCGRZTRASA-L
- SMILES： [Ca+2].O[C@H](C(=O)[O-])C(C)C.O[C@H](C(=O)[O-])C(C)C
Computed Properties
- Exact Mass: 274.07294
- Monoisotopic Mass: 118.062994
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 8
- Rotatable Bond Count: 2
- Complexity: 87.7
- 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
- Topological Polar Surface Area: 57.5
Experimental Properties
- Density: 1.136
- Boiling Point: 237.6°Cat760mmHg
- Flash Point: 111.8°C
- PSA: 120.72
Butanoic acid,2-hydroxy-3-methyl-, calcium salt (2:1), (2S)- Related Literature
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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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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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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