Calcium citrate

Iupac Name：tricalcium;2-hydroxypropane-1,2,3-tricarboxylate

Molecular Weight：498.432

Modify Date.: 2022-11-25 02:16

Introduction: Calcium citrate, a naturally occurring chemical in most plants and animals, is the calcium salt derived from citric acid. Calcium citrate is present in foods which have naturally occurring citric acid. Calcium citrate is used as a calcium supplement and may be used to treat conditions caused by low calcium levels such as bone loss (osteoporosis), weak bones (osteomalacia/rickets), decreased activity of the parathyroid gland (hypoparathyroidism), and a certain muscle disease (latent tetany). Calcium citrate may be chemopreventive for colon and other cancers. Calcium citrate is used as an ingredient in dietary supplements, and as a nutrient, sequestrant, buffer, antioxidant, firming agent, acidity regulator (in jams and jellies, soft drinks and wines), as a raising agent and an emulsifying salt. It is also used to improve the baking properties of flours and as a stabilizer. View more+

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1. Names and Identifiers

1.1 Name: Calcium citrate
1.2 Synonyms: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3) 1,2,3-Propanetricarboxylicacid,2-hydroxy-,calciumsalt(2:3) 2,3-propanetricarboxylicacid,2-hydroxy-calciumsalt(2:3) acicontral Calcium 2-hydroxy-1,2,3-propanetricarboxylate (3:2) Calcium 2-hydroxypropane-1,2,3-tricarboxylate (3:2) Calsium citrate citricacid,calciumsalt(2:3) citrical EINECS 212-391-7 MFCD00078618 supply good quality calcium citrate tribasiccalciumcitrate

1.3 CAS No.: 813-94-5

1.4 CID: 13136

1.5 EINECS(EC#): 212-391-7

1.6 Molecular Formula: C12H10Ca3O14 (isomer)

1.7 Inchi: InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6

1.8 InChkey: FNAQSUUGMSOBHW-UHFFFAOYSA-H

1.9 Canonical Smiles: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]

1.10 Isomers Smiles: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]

2. Properties

2.1 Density: 1.63

2.1 Melting point: 120 °C (loses water)

2.1 Boiling point: 309.6 °C at 760 mmHg

2.1 Flash Point: 155.2 °C

2.1 Precise Quality: 497.89500

2.1 PSA: 281.24000

2.1 logP: -10.50520

2.1 Solubility: 0.1 M HCl: 0.01?M at?20?°C, clear, colorless

2.2 Appearance: white powder or white to colourless crystals

2.3 Chemical Properties: white powder or white to colourless crystals

2.4 Physical: Fine white powder

2.5 Water Solubility: H2O: 0.1 M HCl: 0.01?M at?20?°C, clear, colorless

2.6 Stability: Stable. Incompatible with strong oxidizing agents.

3. Use and Manufacturing

3.1 Methods of Manufacturing: ... from citrus fruit: Cole, US patent 2,389,766 (1945 to California Fruit Growers Exchange). Review: Rudy, Pharmazie 4: 393 (1949).|A BY-PRODUCT IN THE MFR OF CITRIC ACID. /TETRAHYDRATE/

3.2 Produe Method: Calcium citrate is an intermediate in the isolation of citric acid from the fermentation process by which citric acid is produced industrially. The citric acid in the broth solution is neutralized by calcium hydroxide, precipitating insoluble calcium citrate. This is then filtered off from the rest of the broth and washed to give clean calcium citrate. The calcium citrate thus produced may be sold as-is, or it may be converted to citric acid using dilute sulfuric acid.

4. Safety and Handling

4.1 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.2 Formulations/Preparations: Grades: reagent; technical; FCC. /Tetrahydrate/

4.3 WGK Germany: 1

4.3 Safety: WGK Germany: 1

4.4 Specification: white powder or white to colourless crystals

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

7. Other Information

7.0 Experimental Properties: White powder /Tetrahydrate/

7.1 Disposal Methods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

7.2 Mesh: Substances used in the processing or storage of foods or animal feed including ANTIOXIDANTS; FOOD PRESERVATIVES; FOOD COLORING AGENTS; FLAVORING AGENTS; ANTI-INFECTIVE AGENTS; EXCIPIENTS and other similarly used substances. Many of the same substances are used as PHARMACEUTIC AIDS. (See all compounds classified as Food Additives.)

7.3 Absorption: The percentage of calcium absorbed varies inversely with intake. Tmax of about 3.5-5h varying with formulation.|Cleared via the kidneys but largely reabsorbed (98-99%) under normal conditions.

7.4 Mesh Entry Terms: Calcium Citrate

7.5 Formulations: Grades: reagent; technical; FCC. /Tetrahydrate/

7.6 Manufacturing Info: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3): ACTIVE

7.7 Use Classification: EPA Safer Chemical Functional Use Classes -> Processing Aids and Additives|Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern|Food additives|Food Additives -> ACIDITY_REGULATOR; FIRMING_AGENT; SEQUESTRANT; -> JECFA Functional Classes|Cosmetics -> Buffering

7.8 Description: Calcium citrate, a naturally occurring chemical in most plants and animals, is the calcium salt derived from citric acid. Calcium citrate is present in foods which have naturally occurring citric acid. Calcium citrate is used as a calcium supplement and may be used to treat conditions caused by low calcium levels such as bone loss (osteoporosis), weak bones (osteomalacia/rickets), decreased activity of the parathyroid gland (hypoparathyroidism), and a certain muscle disease (latent tetany). Calcium citrate may be chemopreventive for colon and other cancers. Calcium citrate is used as an ingredient in dietary supplements, and as a nutrient, sequestrant, buffer, antioxidant, firming agent, acidity regulator (in jams and jellies, soft drinks and wines), as a raising agent and an emulsifying salt. It is also used to improve the baking properties of flours and as a stabilizer.

7.9 References

https://www.cancer.gov
https://www.drugs.com
https://www.webmd.com
https://www.livestrong.com
https://www.ams.usda.gov

7.10 Description: Calcium citrate is the calcium salt of citric acid. It is commonly used as a food additive (E333), usually as a preservative, but sometimes for flavor. In this sense, it is similar to sodium citrate. Calcium citrate is also used as a water softener because the citrate ions can chelate unwanted metal ions. Calcium citrate is also found in some dietary calcium supplements (e.g. Citracal). Calcium makes up 21% of calcium citrate by weight.

7.11 Chemical Properties: white powder or white to colourless crystals

7.12 Production Methods: Calcium citrate is an intermediate in the isolation of citric acid from the fermentation process by which citric acid is produced industrially. The citric acid in the broth solution is neutralized by calcium hydroxide, precipitating insoluble calcium citrate. This is then filtered off from the rest of the broth and washed to give clean calcium citrate.
The calcium citrate thus produced may be sold as-is, or it may be converted to citric acid using dilute sulfuric acid.

7.13 Pharmaceutical Applications: Calcium citrate is more easily absorbed (bioavailability is 2.5 times higher than calcium carbonate); it is easier to digest and less likely to cause constipation and gas than calcium carbonate. Calcium citrate can be taken without food and is more easily absorbed than calcium carbonate on an empty stomach. It is also believed that it contributes less to the formation of kidney stones. Calcium citrate consists of around 24% Ca²⁺, which means that 1000 mg calcium citrate contains around 240 mg Ca²⁺. The lower Ca²⁺ content together with the higher price makes it a more expensive treatment option compared to calcium carbonate, but its slightly different application field can justify this.

7.14 Biological Activity: In many individuals, bioavailability of calcium citrate is found to be equal to that of the cheaper calcium carbonate.However, alterations to the digestive tract may change how calcium is digested and absorbed. Unlike calcium carbonate, which is basic and neutralizes stomach acid, calcium citrate has no effect on stomach acid. Individuals who are sensitive to antacids or who have difficulty producing adequate stomach acid should choose calcium citrate over calcium carbonate for supplementation. According to recent research into calcium absorption after gastric bypass surgery , calcium citrate may have improved bioavailability over calcium carbonate in Rouxen- Y gastric bypass patients who are taking calcium citrate as a dietary supplement after surgery. This is mainly due to the changes related to where calcium absorption occurs in the digestive tract of these individuals.

8. Computational chemical data

Molecular Weight: 498.432g/mol
Molecular Formula: C₁₂H₁₀Ca₃O₁₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 497.8948275
Monoisotopic Mass: 497.8948275
Complexity: 211
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 14
Topological Polar Surface Area: 281
Heavy Atom Count: 29
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 5
CACTVS Substructure Key Fingerprint: AAADccBwPAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAAACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. Question & Answer

How much calcium citrate should I take? Feb 20 2022
19-50 years of age, 1000mg divided into 500mg or less, MAX 2500mg per day 51-70 years of age(Men), 1000mg divided into 500mg or less, MAX 2000 51-70 years of age(Women), 1200mg divided into 500mg or less, MAX 2000mg per day >70 years of age, 1200mg divided into 500mg or less, MAX 2000mg per day

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