L-Threonic acid calcium salt

Bezeichnung:L-Threonic acid calcium salt

CAS-Nr70753-61-6

Englisch Name:L-Threonic acid calcium salt

CBNumberCB3489736

SummenformelC8H14CaO10

Molgewicht310.27

MOL-Datei70753-61-6.mol

L-Threonic acid calcium salt physikalisch-chemischer Eigenschaften

Schmelzpunkt	>300 °C(lit.)
alpha	16 º (c=1, H2O)
Brechungsindex	15 ° (C=1, H2O)
storage temp.	Inert atmosphere,Room Temperature
Löslichkeit	DMSO (Slightly), Water (Slightly, Heated)
Aggregatzustand	Powder
Farbe	Pale Brown
Optische Rotation	[α]20/D +16°, c = 1 in H2O
Wasserlöslichkeit	Soluble in water. Sparingly soluble in methanol.
BRN	5166008
InChI	InChI=1/2C4H8O5.Ca.H2O/c25-1-2(6)3(7)4(8)9;;/h22-3,5-7H,1H2,(H,8,9);;1H2/q;;+2;/p-2/t2*2-,3+;;/s3
InChIKey	ZJXGOFZGZFVRHK-BALCVSAKSA-L
SMILES	[C@@H](O)([C@@H](O)CO)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)CO.O \|&1:0,2,13,15,r\|
CAS Datenbank	70753-61-6(CAS DataBase Reference)

Sicherheit

Kennzeichnung gefährlicher	Xi
R-Sätze:	36/37/38
S-Sätze:	22-24/25-37/39-26
WGK Germany	3
HS Code	2918190090
Speicherklasse	11 - Combustible Solids

Gefahreninformationscode (GHS)

L-Threonic acid calcium salt Chemische Eigenschaften,Einsatz,Produktion Methoden

R-Sätze Betriebsanweisung:
R36/37/38:Reizt die Augen, die Atmungsorgane und die Haut.
S-Sätze Betriebsanweisung:
S22:Staub nicht einatmen.
S24/25:Berührung mit den Augen und der Haut vermeiden.
S37/39:Bei der Arbeit geeignete Schutzhandschuhe und Schutzbrille/Gesichtsschutz tragen.
S26:Bei Berührung mit den Augen sofort gründlich mit Wasser abspülen und Arzt konsultieren.
Verwenden
L-Threonic acid calcium salt is the salt of L-Threonic acid, a naturally occurring compound that can be found in the leaves of Pelargonium crispum. L-Threonic acid is also the degradation product of Dehydroascorbate (DHA), a metabolite of Vitamin C (A786990).
Synthese

50-81-7

70753-61-6

L-ascorbic acid (52.8 g, 0.3 mol) was dissolved in deionized water (410 mL). Calcium carbonate (60.06 g, 0.6 mol) was added to this solution and the reaction mixture was cooled to 0-5 °C. Under stirring, 50% (w/w) hydrogen peroxide solution (61.2 mL, 0.9 mol) was slowly added dropwise, controlling the reaction temperature at 5-20 °C. After the dropwise addition, the reaction mixture was continued to be stirred at room temperature for 16 hours. Subsequently, the reaction mixture was heated to 70-75 °C and maintained for 1 h until no oxygen was released. The reaction mixture was filtered while hot and the filter cake was washed with hot water at 50-60 °C (30 mL × 2). The filtrates were combined and concentrated under reduced pressure to about 20 mL at 55 °C. Methanol (250 mL) was added slowly and dropwise to the warmed concentrate (about 50 °C) until the solution became turbid, and then stirred for 12 h at room temperature. The precipitate was filtered and washed with methanol (30 mL × 3). The resulting solid was dried to constant weight at 60 °C (about 3 h) to give calcium L-threonate 45.2 g in 94.6% yield. The product was characterized by IR (KBr) and 1H-NMR (D2O, 400 MHz), and the data were consistent with those reported in the literature.
Einzelnachweise
[1] Canadian Journal of Chemistry, 2003, vol. 81, # 8, p. 937 - 960
[2] Patent: US2003/232820, 2003, A1. Location in patent: Page 16
[3] Journal of Organic Chemistry, 2016, vol. 81, # 6, p. 2302 - 2307
[4] Journal of Organic Chemistry, 1985, vol. 50, # 19, p. 3462 - 3467
[5] Helvetica Chimica Acta, 2002, vol. 85, # 12, p. 4111 - 4153

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