2-hydroxypropane-1,2,3-tricarboxylic acid hydrate

• ChemBase ID: 103127
• Molecular Formular: C6H10O8
• Molecular Mass: 210.1388
• Monoisotopic Mass: 210.03756728
• SMILES: O.OC(=O)CC(O)(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(CC(=O)O)(CC(=O)O)O.O
• InChI: InChI=1S/C6H8O7.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2
• InChIKey: YASYEJJMZJALEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid hydrate
• IUPAC Traditional name: citro hydrate
• Synonyms: Citric acid monohydrate, ACS; β-Hydroxytricarballylic Acid; Citreoviridin; CITRIC ACID MONOHYDRATE; beta-Hydroxytricarballylic Acid; CITRIC ACID, ACS; CITRIC ACID MONOHYDRATE, USP/NF; Citric acid monohydrate; Acidum citricum monohydricum; 柠檬酸单水合物, ACS; 柠檬酸单水合物; 柠檬酸 一水合物; 一水柠檬酸

Database IDs

• CAS Number: 5949-29-1
• EC Number: 201-069-1
• MDL Number: MFCD00149972
• Beilstein Number: 4018641
• Merck Index: 142326
• PubChem SID: 24892935; 24892269; 24856428; 24892446; 24859936; 162091317
• PubChem CID: 22230

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 35.6239 cm^3
• Polarizability: 14.4795475 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble1 M, clear, colorless
• Apperance: Granular; Solid
• Flash Point: 173 °C; 343.4 °F
• Density: 1.542
• pKa: (1) 3.13, (2) 4.76, (3) 6.4

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• RTECS: GE7810000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36; 37/38-41
• Safety Statements: 26; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H318-H315-H302-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (GC/titration); ≥99.0%; ≥99.5%; ≥99.5% (T); ≥99.9998% (metals basis); 99%; 99.0-102.0%; 99.0-102.0% (ACS specification); 99.5+%; 99.5-100.5% (based on anhydrous substance); 99.5-100.5% (calc. on anhydrous substance); 99.5-102%
• Grade: ACS; ACS reagent; ACS reagent, reag. ISO, reag. Ph. Eur.; JIS special grade; NF; Ph Eur; puriss.; puriss. p.a.; REAGENT; reagent grade; SAJ first grade; TraceSELECT®; USP
• Suitability: complies for appearance of solution; complies for identity (IR); complies for reaction against H2SO4; meets USP testing specifications; suitable for amino acid analysis
• Ignition Residue: ≤0.01% (as SO4); ≤0.02%; ≤0.02% (as SO4); ≤0.05% (as SO4)
• Impurities: ≤0.0002% heavy metals (as Pb); ≤0.0005% heavy metals (as Pb); ≤0.001% Phosphorus (P); ≤0.005% Insoluble matter; ≤0.005% insolubles; ≤0.005% insolubles in water; ≤5 mg/kg total nitrogen (N); ≤5000 μg/kg acetate; ≤5000 μg/kg formate; ≤5000 μg/kg glycolate; 7.5-8.8% water (Karl Fischer); 7.5-9.0% water (Karl Fischer); residual solvents, complies; Substances carbonizable by hot sulfuric acid, passes test
• Cation Traces: Ag: ≤0.01 mg/kg; Al: ≤0.0005%; Al: ≤0.05 mg/kg; Al: ≤0.2 mg/kg; As: ≤0.01 mg/kg; As: ≤1 mg/kg; Au: ≤0.01 mg/kg; Ba: ≤0.05 mg/kg; Be: ≤0.01 mg/kg; Bi: ≤0.01 mg/kg; Ca: ≤0.0005%; Ca: ≤0.1 mg/kg; Ca: ≤10 mg/kg; Ca: ≤200 mg/kg; Ca: ≤50 mg/kg; Cd: ≤0.01 mg/kg; Cd: ≤5 mg/kg; Ce: ≤0.01 mg/kg; Co: ≤0.01 mg/kg; Co: ≤5 mg/kg; Cr: ≤0.05 mg/kg; Cr: ≤5 mg/kg; Cs: ≤0.01 mg/kg; Cu: ≤0.0005%; Cu: ≤0.01 mg/kg; Cu: ≤10 mg/kg; Cu: ≤5 mg/kg; Dy: ≤0.01 mg/kg; Er: ≤0.01 mg/kg; Eu: ≤0.01 mg/kg; Fe: ≤0.0005%; Fe: ≤0.1 mg/kg; Fe: ≤10 mg/kg; Fe: ≤3 mg/kg; Fe: ≤3 ppm; Ga: ≤0.01 mg/kg; Gd: ≤0.01 mg/kg; Ge: ≤0.01 mg/kg; Hf: ≤0.01 mg/kg; Hg: ≤0.005 mg/kg; Hg: ≤1 mg/kg; Ho: ≤0.01 mg/kg; In: ≤0.01 mg/kg; Ir: ≤0.01 mg/kg; K: ≤0.005%; K: ≤0.1 mg/kg; K: ≤50 mg/kg; La: ≤0.01 mg/kg; Li: ≤0.01 mg/kg; Lu: ≤0.01 mg/kg; Mg: ≤0.0005%; Mg: ≤0.05 mg/kg; Mg: ≤5 mg/kg; Mn: ≤0.01 mg/kg; Mn: ≤5 mg/kg; Mo: ≤0.01 mg/kg; Na: ≤0.005%; Na: ≤2 mg/kg; Na: ≤50 mg/kg; Nb: ≤0.01 mg/kg; Nd: ≤0.01 mg/kg; NH4+: ≤0.05%; Ni: ≤0.01 mg/kg; Ni: ≤5 mg/kg; Os: ≤0.01 mg/kg; Pb: ≤0.001%; Pb: ≤0.01 mg/kg; Pb: ≤1 mg/kg; Pb: ≤2 mg/kg; Pb: ≤2 ppm; Pd: ≤0.01 mg/kg; Pr: ≤0.01 mg/kg; Pt: ≤0.01 mg/kg; Rb: ≤0.01 mg/kg; Re: ≤0.01 mg/kg; Rh: ≤0.01 mg/kg; Ru: ≤0.01 mg/kg; Sb: ≤0.01 mg/kg; Sc: ≤0.05 mg/kg; Se: ≤0.05 mg/kg; Sm: ≤0.01 mg/kg; Sn: ≤0.01 mg/kg; Sr: ≤0.01 mg/kg; Ta: ≤0.01 mg/kg; Tb: ≤0.01 mg/kg; Te: ≤0.01 mg/kg; Th: ≤0.01 mg/kg; Ti: ≤0.05 mg/kg; Tl: ≤0.01 mg/kg; Tm: ≤0.01 mg/kg; U: ≤0.01 mg/kg; V: ≤0.01 mg/kg; W: ≤0.01 mg/kg; Y: ≤0.01 mg/kg; Yb: ≤0.01 mg/kg; Zn: ≤0.0005%; Zn: ≤0.01 mg/kg; Zn: ≤10 mg/kg; Zn: ≤5 mg/kg; Zr: ≤0.01 mg/kg
• Antion Traces: bromide (Br-): ≤2000 μg/kg; chloride (Cl-): ≤0.001%; chloride (Cl-): ≤10000 μg/kg; chloride (Cl-): ≤5 mg/kg; chloride (Cl-): ≤50 mg/kg; fluoride (F-): ≥2000 μg/kg; iodide (I-): ≤2000 μg/kg; nitrate (NO3-): ≤10000 μg/kg; nitrite (NO2-): ≤2000 μg/kg; oxalate (as oxalic acid): ≤100 mg/kg; oxalate (C2O42-): ≤50 mg/kg; oxalate (C2O42-): ≤500 mg/kg; oxalate (C2O42-): ≤5000 μg/kg; oxalate (C2O42-): passes test (limit about 0.05%); phosphate (PO43-): ≤0.001%; phosphate (PO43-): ≤10 mg/kg; phosphate (PO43-): ≤2000 μg/kg; phosphate (PO43-): ≤5 mg/kg; sulfate (SO42-): ≤0.002%; sulfate (SO42-): ≤100 mg/kg; sulfate (SO42-): ≤10000 μg/kg; sulfate (SO42-): ≤20 mg/kg; tartrate (C4H4O62-): ≤0.2%; tartrate (C4H4O62-): ≤2000 mg/kg
• Quality Level: PREMIUM
• Quality: meets analytical specification of Ph. Eur., BP, USP, E330
• Ash: ≤0.02%
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Appearance: grit
• Linear Formula: HOC(COOH)(CH2COOH)2 · H2O

DETAILS

MP Biomedicals - 02150699

Monohydrate
Crystalline

MP Biomedicals - 02152510

Monohydrate
ACS Reagent Grade
Purity: 99.0-102.0%

Sigma Aldrich - 94068

Legal Information
TraceSELECT is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - C7129

包装
1 kg in poly bottle
100, 500 g in poly bottle
5 kg in poly drum

Sigma Aldrich - C1909

包装
1, 2.5 kg in poly bottle
12 kg in poly drum
25, 500 g in poly bottle