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137-08-6

137-08-6 Structure

137-08-6 Structure
IdentificationMore
[Name]

D-(+)-Pantothenic acid calcium salt
[CAS]

137-08-6
[Synonyms]

CALCIUM DEXTRO-ANTOTHENATE
CALCIUM D-(+)-PANTOTHENATE
CALCIUM D-PANTOTHENATE
CALCIUM (+)-PANTOTHENATE
CALCIUM PANTOTHENATE
D-CALCIUM PANTATHENATE
D-CALCIUM PANTHOTENA
D-(+)-CALCIUM PANTOTHENATE
D-CALCIUM PANTOTHENATE
DL-VITAMIN B CALCIUM SALT
D[+]-N-[2,4-DIHYDROXY-3,3-DIMETHYLBUTYRYL]-B-ALANINE
D-N-(2,4-DIHYDROXY-3,3-DIMETHYLBUTYRYL)-B-ALANINE CALCIUM SALT
D[+]-N-[2,4-DIHYDROXY-3,3-DIMETHYLBUTYRYL]-B-ALANINE HEMICALCIUM SALT
D(+)-N-[2,4-DIHYDROXY-3,3-DIMETHYLBUTYRYL]-BETA-ALANINE
D(+)-N-[2,4-DIHYDROXY-3,3-DIMETHYLBUTYRYL]-BETA-ALANINE HEMICALCIUM SALT
D-PANTOTHENIC ACID, CALCIUM
D-PANTOTHENIC ACID CALCIUM SALT
D(+)-PANTOTHENIC ACID HEMICALCIUM SALT
D-PANTOTHENIC ACID HEMICALCIUM SALT
D-VITAMIN B CALCIUM SALT
[EINECS(EC#)]

205-278-9
[Molecular Formula]

C18H32CaN2O10
[MDL Number]

MFCD00002766
[Molecular Weight]

476.53
[MOL File]

137-08-6.mol
Chemical PropertiesBack Directory
[Appearance]

white crystalline powder
[mp ]

190 °C
[alpha ]

26.5 º (c=5, in water)
[refractive index ]

27 ° (C=5, H2O)
[Fp ]

145 °C
[storage temp. ]

2-8°C
[solubility ]

H2O: 50 mg/mL at 25 °C, clear, nearly colorless
[Stability:]

Stable, but may be moisture or air sensitive. Incompatible with strong acids, strong bases.
[Detection Methods]

T,NMR,Rotation
[Merck ]

7015
[Uses]

Calcium Pantothenate is a nutrient and dietary supplement which is the calcium chloride double salt of . It is a white powder of bitter taste and has a solubility of 1 g in 3 ml of water. It is used in special dietary foods.
[Uses]

calcium pantothenate is used as an emollient and to enrich creams and lotions in hair care preparations. This is the calcium salt of pantothenic acid found in liver, rice, bran, and molasses. It is also found in large amounts in royal jelly.
[CAS DataBase Reference]

137-08-6(CAS DataBase Reference)
[Storage Precautions]

Light sensitive;Moisture sensitive;Air sensitive
[EPA Substance Registry System]

137-08-6(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xn
[Risk Statements ]

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R37/38:Irritating to respiratory system and skin .
R41:Risk of serious damage to eyes.
R48:Danger of serious damage to health by prolonged exposure.
[Safety Statements ]

S24/25:Avoid contact with skin and eyes .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S22:Do not breathe dust .
[WGK Germany ]

1
[RTECS ]

RU4375000
[F ]

3-10
[HS Code ]

29362400
[Safety Profile]

Moderately toxic by intraperitoneal, subcutaneous, and intravenous routes. Mildly toxic by ingestion. A vitamin. See also CALCIUM COMPOUNDS. When heated to decomposition it emits toxic fumes of NOx.
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Potassium carbonate-->SULFURIC ACID-->Isobutyraldehyde-->gamma-Butyrolactone-->beta-Alanine-->(2-METHYL-1H-INDOL-3-YL)-OXO-ACETIC ACID ETHYL ESTER-->3-Hydroxy-2,2-dimethylpropanal-->Calcium dipropionate
[Preparation Products]

ETHYL LINOLEATE-->D-PANTOTHENIC ACID
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

D-(+)-Pantothenic acid calcium salt(137-08-6).msds
Questions And AnswerBack Directory
[Production method]

Take isobutyraldehyde as raw material; carry out hydroxymethylation, addition reaction, hydrolysis, acidification, lactonization and acylation to derive the final product.
Formaldehyde and anhydrous potassium carbonate are sent into the reaction pot. At 14-20 °C, it is added dropwise of isobutyraldehyde. After the completion of the addition, incubate for stirring reaction for 3h, and then stand at 14-18 °C for 0.5 h to obtain the upper oil-2, 2-dimethyl-3-hydroxypropionaldehyde.
2, 2-dimethyl-3-hydroxypropanal is dissolved in 4 times the water while the sodium cyanide is dissolved in 6 times the water and calcium chloride dissolved in 2 times the water. The above solutions are successively added into the reaction pot. 50% sulfuric acid solution was added under stirring at 60-65 ° C for 6h; then being heated to 80-85 °C for 3h and subject to vacuum concentration to being thick. 95% ethanol was added to precipitate the inorganic salt and filtrate. After the recovery of ethanol through distillation under reduced pressure, collect the fractions of 130-145C (1.33-2.39 Kpa), namely ?-butyrolactone.
Then, β-aminopropionic acid, 5/6 methanol and lime were successively added to the reactor. Raise the temperature to 40 °C, and the reaction was stirred for 2 hours. The reaction mixture was allowed to stand for while before the supernatant was filtered by filtration. The solid residue in the pot was washed with 1/6 methanol and then filtered. The filtrate is placed in another reaction pot, being added of γ-butyrolactone for stirring and dissolving in room temperature for 40 h reaction to generate calcium pantothenate. Stirring with water and cooling to-5-0 °C, and add seed crystal for stirring of 24 hours, filter to obtain the dextro calcium pantothenate.
2/3 the amount of calcium pantothenate and calcium p-pantothenate are thrown into the reaction pot; add methanol and water, heat to 40 °C for stirring dissolving and filter upon being hot. The filtrate is cooled to 15 °C, added of a small amount of calcium L-pantothenate and crystal for 2h. When the specific rotation is up to +6 °-+8 °, separate the crystal, and wash with a small amount of methanol to obtain the L-calcium p-pantothenate (still used for resolution). The remaining 1/3 racemic calcium pantothenate was dissolved in a filtrate of 35-40 ° C, filtered and cooled to 15 ° C. A small amount of calcium p-pantothenate was added and the crystals were incubated for 2 hours. Crystals were separated when the specific rotation was-0.8 °--0.6 °, washed with a small amount of methanol and dried in vacuo to give calcium dextrate.
It is derived through the heating and condensation between calcium β-alanine and α-hydroxy β, β-dimethyl-γ-butyl ester.
[Uses]

1.    It can be applied to biochemical studies; as the nutrient composition of tissue culture medium. It is clinically used for the treatment of vitamin B deficiency, peripheral neuritis and postoperative colic.
2.    It can be used as food fortifier, also used as infant food with the usage amount of 15~28 mg/kg; it is 2~4mg/kg in the drink.
3.    This product is a vitamin drugs, being an integral part of coenzyme A. In the mixture of calcium pantothenate, only the right-hand body has vitamin activity, participating into the in vivo metabolism of protein, fat and carbohydrate. It can be used for the treatment of vitamin B deficiency and peripheral neuritis, and postoperative colic. Its combined treatment with vitamin C can be used for the treatment of disseminated lupus erythematosus. The lack of calcium pantothenate in human body has the following symptoms: (1) growth arrest, weight loss and sudden death. (2) Skin and hair disorders. (3) Neurological disorders. (4) Digestive disorders, liver dysfunction. (5) Affect the antibody formation. (6) Kidney dysfunction. Every day the body demands 5 mg of calcium pantothenate (calculated based on pantothenic acid). Calcium pantothenate, as a nutritional supplement, can be used for the food processing. In addition to special nutritional food, the usage amount should be below 1% (calculated on calcium) (Japan). Upon the strengthening of the milk powder, the usage amount should be 10 mg/100g. Addition of 0.02% into the Shochu and whiskey can further enhance the flavor. Addition of 0.02% into the honey can prevent the winter crystallization. It can be used for buffering the bitterness of caffeine and saccharin.
4.    It can be used as feed additives, food additives, being in line with Pharmacopoeia USP28/BP2003
5.    It can be used as nutritional supplements, being able to enhance the flavor of shochu whiskey to prevent the crystallization of honey in winter.
6.    It is the precursor product for the biosynthesis of coenzyme A. Because of the easy-deliquescence of pantothenic acid and other unstable properties, it is used of calcium salt as the substitute.
[Toxicity]

LD50>10 g/kg (rat, oral);
GRAS (FDA, § 182.5212, §184.1212, 2000);
[Usage limit]

GMP as the limit (FDA &184.1212, 2000);
1% in general food (calculated based on calcium excluding special nutritional supplements; Japan, 1993);
[Chemical properties]

It appears as white crystalline (methanol), being hygroscopic; it is stable to the light and air with its aqueous solution being weakly alkaline. Its Mp is 195-196 °C (decomposition); Specific rotation [α] 26D + 28.2 ° (5%, water); It is soluble in water and glycerol, being slightly soluble in acetone and ethanol;
[Hazards & Safety Information]

Category: Toxic substances
Toxicity classification: Low toxicity
Acute toxicity: Oral-rat LD50: 10000 mg/kg; oral-mouse LD50: 10000 mg/kg
Flammability and Hazardous characteristics: Thermal decomposition releases toxic nitrogen oxides
Storage and transport characteristics Treasury: low temperature, ventilated and dry
Fire extinguishing agent:  water, carbon dioxide, dry powder, foam
Spectrum DetailBack Directory
[Spectrum Detail]

D-(+)-Pantothenic acid calcium salt(137-08-6) IR2
D-(+)-Pantothenic acid calcium salt(137-08-6) Raman
D-(+)-Pantothenic acid calcium salt(137-08-6) 13C NMR
D-(+)-Pantothenic acid calcium salt(137-08-6) 1H NMR
D-(+)-Pantothenic acid calcium salt(137-08-6) IR1
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

D-Calcium pantothenate, 97.50%(137-08-6)
[Sigma Aldrich]

137-08-6(sigmaaldrich)
[TCI AMERICA]

Calcium D-Pantothenate,>98.0%(T)(137-08-6)
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