ChemicalBook--->CAS DataBase List--->70753-61-6

70753-61-6

70753-61-6 Structure

70753-61-6 Structure
IdentificationMore
[Name]

L-Threonic acid calcium salt
[CAS]

70753-61-6
[Synonyms]

(2R,3S)-2,3,4-TRIHYDROXYBUTYRIC ACID HEMICALCIUM SALT
CALCIUM L-THREONATE
L-THREONIC ACID CALCIUM SALT
L-THREONIC ACID HEMICALCIUM SALT
L-Threonic Acid Calcium
L-threonic acid hemicalciumsalz
L-Threonic acid calcium salt, (2R,3S)-2,3,4-Trihydroxybutyric acid hemicalcium salt
[EINECS(EC#)]

615-158-1
[Molecular Formula]

C8H14CaO10
[MDL Number]

MFCD00150824
[Molecular Weight]

310.27
[MOL File]

70753-61-6.mol
Chemical PropertiesBack Directory
[Melting point ]

>300 °C(lit.)
[alpha ]

16 º (c=1, H2O)
[refractive index ]

15 ° (C=1, H2O)
[storage temp. ]

Inert atmosphere,Room Temperature
[solubility ]

DMSO (Slightly), Water (Slightly, Heated)
[form ]

Powder
[color ]

Pale Brown
[Optical Rotation]

[α]20/D +16°, c = 1 in H2O
[Water Solubility ]

Soluble in water. Sparingly soluble in methanol.
[BRN ]

5166008
[InChI]

InChI=1/2C4H8O5.Ca.H2O/c2*5-1-2(6)3(7)4(8)9;;/h2*2-3,5-7H,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 DataBase Reference]

70753-61-6(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
[Hazard Codes ]

Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes .
S37/39:Wear suitable gloves and eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
[WGK Germany ]

3
[HS Code ]

2918195000
[Storage Class]

11 - Combustible Solids
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Ascorbic Acid-->Calcium carbonate-->Hydrogen peroxide-->Methanol
Hazard InformationBack Directory
[Uses]

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).
[Synthesis]

Ascorbic Acid

50-81-7

L-Threonic acid calcium salt

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.

[storage]

4°C, away from moisture
[References]

[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
Spectrum DetailBack Directory
[Spectrum Detail]

L-Threonic acid calcium salt(70753-61-6)1HNMR
L-Threonic acid calcium salt(70753-61-6)IR1
L-Threonic acid calcium salt(70753-61-6)IR2
L-Threonic acid calcium salt(70753-61-6)Raman
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

70753-61-6(sigmaaldrich)
[TCI AMERICA]

Calcium L-Threonate,>98.0%(T)(70753-61-6)
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