基本情報
- 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
- 497.89482794
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
名称をさらに表示
データベース識別子
- 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
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
Other Uses -> Food Additives
Other Uses -> Food Additives
Cosmetics
Cosmetic ingredients (Calcium Citrate) -> CIR (Cosmetic Ingredient Review)
Buffering
Solubility
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
Fine white powder
Tetrahydrate: White odorless solid; [HSDB]
Tetrahydrate: White odorless solid; [HSDB] White odorless crystalline powder; [MSDSonline]
Other Experimental Properties
WHITE NEEDLES /TETRAHYDRATE/
White powder /Tetrahydrate/
物理化学的性質
- 融点
- 300 °C · >300°C
- 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
安全と法規制
GHS分類
GHS Classification
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
Chemical: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3)
Chemical: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt
Status: Active Update: 25-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11241
Calcium citrate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
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
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
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
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.
安全と保護具
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.
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
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
法規制情報
FDA Requirements
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
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
化学と産業
薬理情報
ATC Code
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
Mechanism of Action
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
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
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.
用途と製造
Uses
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. Production
(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS
(1976) PROBABLY GREATER THAN 2.27X10+6 GRAMS
Methods of Manufacturing
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
Grades: Reagent, technical, FCC
Grades: reagent; technical; FCC. /Tetrahydrate/
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
General Manufacturing Information
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
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.
サプライヤー50 社
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
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