1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tripotassium salt (CAS 866-84-2) — Citrus None Note Fragrance Ingredient
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tripotassium salt
CAS 866-84-2
What Is 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tripotassium salt?
This synthetic compound is a potassium salt derivative of citric acid, primarily used in industrial applications and some specialty cosmetic formulations. While not commonly encountered in consumer products, it serves as a pH adjuster and buffering agent in niche applications. Its importance lies in providing stability to formulations where precise acidity control is required, though it lacks direct olfactory impact.
Safety Profile
GENERALLY SAFEWhat Does 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tripotassium salt Smell Like?
This compound is odorless in its pure form, serving purely functional rather than olfactory purposes in formulations. As a salt derivative, it lacks the volatile characteristics that would contribute to fragrance profiles. Its role is limited to chemical stabilization rather than scent contribution.
2D Molecular Structure
SMILES: [K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Chemistry, Properties & Perfumer Guide
The Chemistry
This potassium salt is derived from citric acid through neutralization, forming a stable ionic compound with three potassium cations. It belongs to the carboxylate salt class, exhibiting high water solubility and thermal stability. Industrial synthesis typically involves reacting citric acid with potassium hydroxide in aqueous solution, followed by crystallization. The compound serves primarily as a buffering agent rather than a fragrance ingredient.
Physical & Chemical Properties
| Appearance | White crystalline powder |
|---|---|
| Solubility | Highly water soluble |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial | 0.5-2% | Up to 5% | pH adjustment |
| Cosmetics | 0.1-1% | Up to 3% | Buffer system component |
Classic Accords
Tip: Use as a pH stabilizer in systems requiring potassium ion contribution.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted by IFRA – no fragrance application
RIFM Assessment
Not evaluated by RIFM – non-fragrance material
Sustainability
Synthesized from citric acid, a renewable resource derived from fermentation processes. Potassium sourcing requires mining operations, though the compound itself has minimal environmental impact due to biodegradability and low toxicity. Synthetic production ensures consistent quality without natural resource depletion concerns.
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Ingredient Data Sheet
CAS 866-84-2Physical Properties
| Molecular Weight | 306.39 g/mol🔬 PubChem |
| Boiling Point | 318 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| SMILES | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+]🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| Functional Groups | alcohol💻 RDKit |
Physical data: PubChem (NIH/NLM), U.S. EPA CompTox Dashboard, EPA OPERA models, RDKit. Odor & flavor: Arctander (Perfume & Flavor Chemicals), Fenaroli's Handbook of Flavor Ingredients, Leffingwell. Thresholds: van Gemert (Compilations of Odour Threshold Values). Regulatory: IFRA Standards 51st, FEMA GRAS. Trade names: Surburg (Common Fragrance & Flavor Materials). All data compiled and cross-referenced for perfumertools.com.
Physicochemical Properties
DTXSID: DTXSID8027325
Physical Properties
| Molecular Weight | 306.394 g/mol🔬 EPA CompTox |
| Density | 1.98 g/cm^3🔬 EPA CTX |
| Boiling Point | 318 °C📊 OPERA |
| Melting Point | 178 °C📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | -2.16 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | -5.93 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | -7.83 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.91 Log10 unitless📊 OPERA |
| Water Solubility | 3.5 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 140.62 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 7 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 29.2 cm^3/mol💻 Computed |
Data Sources:
🔬 EPA Experimental data from U.S. EPA CompTox Chemicals Dashboard & CTX APIs. 📊 OPERA Predicted using EPA's OPERA QSAR models. 💻 Computed Calculated from SMILES using RDKit.
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