基本信息
- 标准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
- 单同位素质量
- 497.89482794
概述
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-).
名称与标识
- 首选名称
- Tricalcium Citrate
- IUPAC
- tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate)
- 中文名
- 柠檬酸钙四水合物
- 英文名
- Calcium citrate tetrahydrate
- 分子式
- C12H18Ca3O18
- 分子量
- 570.49
名称与别名
展开更多名称
数据库标识
- 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
性质
结构计算性质
- 极性表面积
- 281 Ų
- 氢键供体
- 2
- 氢键受体
- 14
- 可旋转键
- 4
- 重原子
- 29
- 形式电荷
- 0
- 复杂度
- 211
实验与物化性质
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/
物理化学性质
- 熔点
- 300 °C · >300°C
- 储存条件
- -20 °C · -20°C Freezer
- 溶解度
- 0.1 M · 0.1 M HCl: 0.01 M at 20 °C, clear, colorless
- 形态
- Liquid
- 颜色
- Clear
- 气味 (Odor)
- Odorless
- PH值
- 5 · 5-6 (20°C, 25g/L in H2O, slurry)
- 水溶解性
- Soluble in water and hydrochloric acid.
- 最大波长(λmax)
- 260 nm · λ: 260 nm Amax: 0.04λ: 280 nm Amax: 0.03
- 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 数据库
- 5785 · 5785-44-4(CAS DataBase Reference)
- EPA化学物质信息
- Calcium citrate tetrahydrate (5785-44-4)
安全与法规
GHS分类
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.
危害信息
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.
安全与防护
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.
毒理信息
法规信息
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.
安全数据
- wgk
- 1
- tsca
- Yes
- 存储类别
- 11 - Combustible Solids
- 安全说明
- 22-24/25
- 海关编码
- 29181500
化学与工业
药理信息
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.
用途与制造
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.
应用领域
用途用作分析试剂,并用于柠檬盐类的制备
试剂价格
- 30033827 · 250G
- 柠檬酸钙,四水calcium citrate tetrahydrate;calcium citrate tribasic;citric acid calcium salt;tricalcium dicitrate — 43元
- 30033826 · 100G
- 柠檬酸钙,四水calcium citrate tetrahydrate;calcium citrate tribasic;citric acid calcium salt;tricalcium dicitrate — 21元
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