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Home> Encyclopedia >Food Additives>Pharmaceutical Intermediates>Catalyst and Auxiliary
Calcium citrate structure
Calcium citrate structure

Calcium citrate

Iupac Name:tricalcium;2-hydroxypropane-1,2,3-tricarboxylate
CAS No.: 813-94-5
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+
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

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
  1. https://www.cancer.gov
  2. https://www.drugs.com
  3. https://www.webmd.com
  4. https://www.livestrong.com
  5. 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
  • 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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11. Realated Product Infomation