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くえん酸カルシウム四水和物

Tricalcium Citrate

HCID 13136
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
5785-44-4
標準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
分子式
C12H10Ca3O14
平均分子量
498.4 g/mol
単同位体質量
497.8948275

概要

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-).

名称と識別子

優先名称
Tricalcium Citrate
IUPAC
tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate)
現地名
くえん酸カルシウム四水和物
英語名
Calcium citrate tetrahydrate
分子式
C12H18Ca3O18
分子量
570.49

名称と別名

Calcium citrate813-94-5Tricalcium dicitrateAcicontralTRICALCIUM CITRATECalcitrateCitracalCitricalCalcium citrate, tribasicTribasic calcium citrateCalcimaxCitric acid, calcium salt (2:3)
名称をさらに表示
くえん酸カルシウム四水和物クエン酸三カルシウム 四水和物くえん酸カルシウム四水和物, 96%クエン酸カルシウム水和物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)

データベース識別子

物性

構造計算による物性

極性表面積
281 Ų
水素結合供与体数
2
水素結合受容体数
14
回転可能結合数
4
重原子数
29
形式電荷
0
複雑度
211

実験および物理化学的性質

Chemical Classes · 2 件

Other Uses -> Food Additives

Other Uses -> Food Additives

Cosmetics · 2 件

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 件

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 件

Fine white powder

Tetrahydrate: White odorless solid; [HSDB]

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

Other Experimental Properties · 2 件

WHITE NEEDLES /TETRAHYDRATE/

White powder /Tetrahydrate/

物理化学的性質

融点
300 °C · >300°C

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 3 件

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.

危険有害性情報

Regulatory Information · 4 件

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 件

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 件

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 件

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.

化学と産業

薬理情報

ATC Code · 2 件

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 件

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 件

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 件

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.

関連反応

29 件
反応記録を作成
HRID 248212 の反応式
HRID 248212生成物としてuspto-grants-1993_05
HRID 256506 の反応式
HRID 256506生成物としてuspto-grants-1993_11
HRID 411956 の反応式
HRID 411956生成物としてuspto-grants-2003_05
HRID 434187 の反応式
HRID 434187生成物としてuspto-grants-2003_12
HRID 454790 の反応式
HRID 454790生成物としてuspto-grants-2013_07
HRID 482673 の反応式
HRID 482673生成物としてuspto-grants-1986_03
HRID 556227 の反応式
HRID 556227反応物としてuspto-grants-2011_11
HRID 731500 の反応式
HRID 731500反応物としてuspto-grants-2009_09
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化合物ノート

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このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
CAS
5785-44-4、7693-13-2、813-94-5
PubChem CID
13136
DTXSID
DTXSID7061148
ChEMBL
CHEMBL2106123
ChEBI
CHEBI:190513
UNII
86117BWO7P
EC Number
212-391-7
貯蔵温度
-20 °C · -20°C Freezer
溶解性
0.1 M · 0.1M HCl:20℃で0.01M、透明、無色
外見
液体
色
クリア
臭い (Odor)
無臭
PH
5 · 5-6 (20°C, 25g/L in H2O, slurry)
水溶解度
水、塩酸に溶ける。
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 データベース
5785 · 5785-44-4(CAS DataBase Reference)
EPAの化学物質情報
Calcium citrate tetrahydrate (5785-44-4)

化学的性質

化学的特性Calcium citrate tetrahydrate is white powder

Special Reports
Optimal 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 件

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

安全と保護具

Disposal Methods · 2 件

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 件

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.

毒性情報

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

法規制情報

FDA Requirements · 4 件

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 件

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.

安全データ

wgk
1
tsca
Yes
hs_code
29181500
safety_code
22-24/25
ストレージクラス
11 - Combustible Solids

用途と製造

Uses · 6 件

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 件

(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 件

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 件

Grades: Reagent, technical, FCC

Grades: reagent; technical; FCC. /Tetrahydrate/

Use Classification · 5 件

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 件

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.

応用分野 · 3 件

用途カルシウム増強剤研究用、カルシウム化合物の製造原料。

使用Calcium citrate tetrahydrate is mainly used for Calcium supplements.

一般的な説明Thermal decomposition of calcium citrate tetrahydrate in dynamic air or dry nitrogen has been investigated by by TG, DTA and DSC.

補足説明

定義本品は、クエン酸(*)のカルシウム塩である。参照表示名称:クエン酸