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Tricalcium Citrate

HCID 13136
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Grundinformationen

CAS
5785-44-4
Standard-SMILES
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2]
InChIKey
FNAQSUUGMSOBHW-UHFFFAOYSA-H
Summenformel
C12H10Ca3O14
Durchschnittliche Molmasse
498,4 g/mol
Monoisotopische Masse
497,8948275

Überblick

Calcium citrate is an organic calcium salt composed of calcium cations and citrate anions in a 3:2 ratio. It has a role as a flavouring agent, a nutraceutical, a food additive and a food preservative. It contains a citrate(3-).

Namen und Bezeichner

Bevorzugter Name
Tricalcium Citrate
IUPAC
tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate)
Englischer Name
Calcium citrate tetrahydrate
Summenformel
C12H18Ca3O18
Molmasse
570.49

Namen und Synonyme

Calcium citrate813-94-5Tricalcium dicitrateAcicontralTRICALCIUM CITRATECalcitrateCitracalCitricalCalcium citrate, tribasicTribasic calcium citrateCalcimaxCitric acid, calcium salt (2:3)
Weitere Namen anzeigen
MAGNESIA 87231MAGGRAN(R) CCICalcium CitratesTricalcium dicitCALCIUM(II) CITRATECALCIUM CITRIC ACIDCalcium Citrate 21 %E333 Calcium CitrateCitric acid calcium salt
INS NO.333(III)tricalcium citrate tetrahydrateINS-333(III)Calcium (as citrate)1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3)Calcium 2-hydroxy-1,2,3-propanetricarboxylate (3:2)86117BWO7PE-333(III)

Datenbank-Bezeichner

CAS
5785-44-4、7693-13-2、813-94-5
PubChem CID

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA)
281 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
14
Frei drehbare Bindungen
4
Schwere Atome
29
Formalladung
0
Komplexität
211

Experimentelle und physikochemische Eigenschaften

Chemical Classes · 2 Einträge

Other Uses -> Food Additives

Other Uses -> Food Additives

Cosmetics · 2 Einträge

Cosmetic ingredients (Calcium Citrate) -> CIR (Cosmetic Ingredient Review)

Buffering

Food AdditivesFIRMING AGENT, NUTRIENT SUPPLEMENT, PH CONTROL AGENT, SEQUESTRANT -> FDA Substance added to food
Solubility · 4 Einträge

White powder, odorless. Insol in alcohol. Loses most of its water @ 100 °C and all @ 120 °C /Tetrahydrate/

Soluble in 1050 parts cold water; somewhat more sol in hot water; insoluble in alcohol. /Tetrahydate/

0.085 G & 0.096 G/100 CC WATER @ 18 °C & 23 °C

Odorless; loses most of its water @ 100 °C and all @ 120 °C; sol in 1050 parts cold water; somewhat more in hot water; insol in alc /Tetrahydrate/

Physical Description · 3 Einträge

Fine white powder

Tetrahydrate: White odorless solid; [HSDB]

Tetrahydrate: White odorless solid; [HSDB] White odorless crystalline powder; [MSDSonline]

Other Experimental Properties · 2 Einträge

WHITE NEEDLES /TETRAHYDRATE/

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 99% (97 of 98) of all reports.

Not Classified

Aggregated GHS information provided per 98 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3)

Chemical: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt

REACH registered substance: Tricalcium dicitrate (EC: 212-391-7)

Calcium citrate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information · 2 Einträge

IMAP assessments - 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3): Human health tier I assessment

IMAP assessments - 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt: Human health tier I assessment

Hazards Summary · 2 Einträge

Generally regarded as safe (GRAS) for use in foods; [HSDB] See Tricalcium citrate. See Calcium.

Used in food and generally recognized as safe (GRAS); [HSDB] May cause irritation; Poses little or no danger to human health; [MSDSonline] See Calcium citrate. See Calcium.

FDA Requirements · 4 Einträge

Substance added directly to human food affirmed as generally recognized as safe (GRAS).

Calcium citrate used as a general purpose food additive is generally recognized as safe when used in accordance with good manufacturing or feeding practice.

Calcium citrate used as a nutrient and/or dietary supplement is generally recognized as safe when used in accordance with good manufacturing or feeding practice.

Chemie und Industrie

Pharmakologische Informationen

ATC Code · 2 Einträge

A - Alimentary tract and metabolism

QA - Alimentary tract and metabolism

Protein BindingAbout 46.4% of calcium is bound to plasma proteins.
PharmacodynamicsIncreases plasma calcium levels leading to a decrease in calcium flux and increase in calcium deposition into bone
Mechanism of Action · 1 Eintrag

Calcium citrate increases plasma calcium levels. This reduces calcium flux from osteocyte activity by reducing the secretion of parathyroid hormone (PTH). Calcium does this by stimulating a G-protein coupled calcium receptor on the surface of parathyroid cells. The reduction in calcium flux increases the amount of calcium deposited in bone resulting in an increase in bone mineral density. The reduction in PTH secretion also reduces the amount of vitamin D metabolized to its active form, calcidiol. Since calcidiol increases the expression of calcium dependent ATPases and transient receptor potential cation channel subfamily V member 6 (TRPV6) both of which are involved in calcium uptake from the gut, a reduction in calcidiol results in less calcium absorption. Additionally, TRPV5, the channel responsible for calcium reabsorption in the kidney, is downregulated when PTH secretion is reduced thus increasing calcium excretion via the kidneys. Another hormone, calitonin, is likely involved in the reduction of bone resorption during periods of high plasma calcium.

MeSH Pharmacological Classification · 1 Eintrag

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.

Absorption, Distribution and Excretion · 2 Einträge

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.

Zugehörige Reaktionen

29
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 248212
HRID 248212als Produktuspto-grants-1993_05
Reaktionsgleichung von HRID 256506
HRID 256506als Produktuspto-grants-1993_11
Reaktionsgleichung von HRID 411956
HRID 411956als Produktuspto-grants-2003_05
Reaktionsgleichung von HRID 434187
HRID 434187als Produktuspto-grants-2003_12
Reaktionsgleichung von HRID 454790
HRID 454790als Produktuspto-grants-2013_07
Reaktionsgleichung von HRID 482673
HRID 482673als Produktuspto-grants-1986_03
Reaktionsgleichung von HRID 556227
HRID 556227als Eduktuspto-grants-2011_11
Reaktionsgleichung von HRID 731500
HRID 731500als Eduktuspto-grants-2009_09
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Auf dieser SeiteGrundinformationenÜberblickNamen und BezeichnerEigenschaftenSicherheit und RegulatorischesChemie und IndustrieZugehörige ReaktionenNotizen zur Verbindung
Weitere Aktionen
Neue NotizNeue ReaktionAnfrage stellen
13136
DTXSID
DTXSID7061148
ChEMBL
CHEMBL2106123
ChEBI
CHEBI:190513
UNII
86117BWO7P
EC Number
212-391-7

White powder /Tetrahydrate/

Physikochemische Eigenschaften

Schmelzpunkt
300 °C · >300°C
storage temp.
-20 °C · -20°C Freezer
Löslichkeit
0.1 M · 0.1 M HCl: 0.01 M at 20 °C, clear, colorless
Aggregatzustand
Liquid
Farbe
Clear
Geruch (Odor)
Odorless
PH
5 · 5-6 (20°C, 25g/L in H2O, slurry)
Wasserlöslichkeit
Soluble in water and hydrochloric acid.
Merck
13 · 13,1662
BRN
3924520 · 3924520
InChI
1S/2C6H8O7.3Ca.4H2O/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);;;;4*1H2/q;;3*+2;;;;/p-6
InChIKey
LNIZKKFWMDARJV-UHFFFAOYSA-H
SMILES
O.O.O.O.OC1(CC(=O)O[Ca]OC(=O)C1)C(=O)O[Ca]OC(=O)C2(O)CC(=O)O[Ca]OC(=O)C2
LogP
-1.721 · -1.721 (est)
CAS Datenbank
5785 · 5785-44-4(CAS DataBase Reference)
EPA chemische Informationen
Calcium citrate tetrahydrate (5785-44-4)

Calcium citrate used as a sequestrant is generally recognized as safe when used in accordance with good manufacturing or feeding practice.

Special ReportsOptimal Calcium Uptake. Current Bibliographies in Medicine 94-4. Public Services Division/National Library of Medicine. 775 citations from January, 1990-April, 1994. Available from: http://www.nlm.nih.gov/pubs/cbm/calcium.html
EPA Safer ChemicalChemical: Calcium citrate
FIFRA Requirements · 1 Eintrag

Residues of calcium citrate are exempted from the requirement of a tolerance when used as a solid diluent, carrier in accordance with good agricultural practices as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest.

Hazard Classes and CategoriesNot Classified

Sicherheit und Schutzausrüstung

Disposal Methods · 2 Einträge

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.

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.

Allowable Tolerances · 1 Eintrag

Residues of calcium citrate are exempted from the requirement of a tolerance when used as a solid diluent, carrier in accordance with good agricultural practices as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest.

Toxikologische Informationen

Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org

Regulatorische Informationen

FDA Requirements · 4 Einträge

Substance added directly to human food affirmed as generally recognized as safe (GRAS).

Calcium citrate used as a general purpose food additive is generally recognized as safe when used in accordance with good manufacturing or feeding practice.

Calcium citrate used as a nutrient and/or dietary supplement is generally recognized as safe when used in accordance with good manufacturing or feeding practice.

Calcium citrate used as a sequestrant is generally recognized as safe when used in accordance with good manufacturing or feeding practice.

FIFRA Requirements · 1 Eintrag

Residues of calcium citrate are exempted from the requirement of a tolerance when used as a solid diluent, carrier in accordance with good agricultural practices as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest.

Sicherheitsdaten

wgk
1
tsca
Yes
hs_code
29181500
safety_code
22-24/25
Speicherklasse
11 - Combustible Solids

Verwendung und Herstellung

Uses · 6 Einträge

CIR ingredient: Calcium Citrate

Used as emulsifier, sequestering agent, and acidity regulator in foods; Also used to make citric acid, remove sulfur compounds from waste gases, and to treat scours in mammals; [HSDB]

Used to make citric acid and other citrates and to improve the baking properties of flour; Also used as dietary supplement, food additive (sequestrant, buffer, and firming agent), and medication; [HSDB]

DIETARY SUPPLEMENT FOOD ADDITIVE /TETRAHYDRATE/

Buffer and firming agent in foods /Tetrahydrate/

CHEM INT (CAPTIVELY) FOR CITRIC ACID; EMULSIFIER & SEQUESTERING AGENT IN FOODS

U.S. Imports(1972) 1.82X10+5 GRAMS
U.S. Production · 2 Einträge

(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS

(1976) PROBABLY GREATER THAN 2.27X10+6 GRAMS

Consumption PatternsEXCLUDING CAPTIVE USE AS A CHEM INT FOR CITRIC ACID, APPROX 100% AS A FOOD ADDITIVE (1977)
Methods of Manufacturing · 4 Einträge

MOLD FERMENTATION OF SUGAR SOLUTIONS (OR CANDIDA YEAST FERMENTATION OF NORMAL PARAFFINS) FOLLOWED BY REACTION OF THE RESULTING CITRIC ACID WITH HIGH PURITY CALCIUM HYDROXIDE IN WATER

BY-PRODUCT IN MFR OF CITRIC ACID. /TETRAHYDRATE/

... 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/

Formulations/Preparations · 2 Einträge

Grades: Reagent, technical, FCC

Grades: reagent; technical; FCC. /Tetrahydrate/

Use Classification · 5 Einträge

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

General Manufacturing Information · 3 Einträge

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

REPORTED USES: ARTIFICIALLY SWEETENED JELLIES, PRESERVES & JAMS CAN...CONTAIN CALCIUM CITRATE .../IT/ IS PERMITTED FOR FIRMING PEPPERS, POTATOES, TOMATOES & LIMA BEANS DURING PROCESSING.

Available commercially as the tetrahydrate.

Anwendungen

VerwendenCalcium citrate tetrahydrate is mainly used for Calcium supplements.