Propanoic acid, 3,3′-thiobis-, didodecyl ester (CAS 123-28-4) — Citrus N/A Note Fragrance Ingredient
Propanoic acid, 3,3'-thiobis-, didodecyl ester
CAS 123-28-4
What Is Propanoic acid, 3,3'-thiobis-, didodecyl ester?
Propanoic acid, 3,3′-thiobis-, didodecyl ester is a synthetic compound primarily used in industrial applications rather than consumer fragrances. It may be encountered in specialized chemical formulations or as a component in manufacturing processes. This ingredient is not commonly found in everyday products but may be used as a stabilizer or intermediate in certain synthetic pathways. Its relevance to consumers is limited, as it does not feature prominently in personal care or fragrance products due to its industrial nature.
Safety Profile
PROFESSIONAL USEWhat Does Propanoic acid, 3,3'-thiobis-, didodecyl ester Smell Like?
This synthetic compound does not have a notable or distinctive odor profile suitable for fragrance applications. It is primarily valued for its chemical properties rather than its olfactory characteristics. In industrial contexts, it may serve as a stabilizer or intermediate, but it lacks the aromatic qualities typically sought in perfumery. Its molecular structure suggests minimal volatility and little to no contribution to scent profiles, making it irrelevant in traditional fragrance formulations.
2D Molecular Structure
SMILES: CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Propanoic acid, 3,3′-thiobis-, didodecyl ester is a synthetic organic compound belonging to the class of thioesters. It features a central sulfur atom bridging two propanoic acid groups, each esterified with a dodecyl (C12) alcohol chain. This structure imparts lipophilic properties, making it useful in industrial applications where solubility in non-polar solvents is desired. The compound is synthesized through esterification reactions involving thiobis(propanoic acid) and dodecanol, typically catalyzed by strong acids. Its long alkyl chains contribute to its stability and low volatility, limiting its use in fragrance applications.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
| Flash Point | Not available |
| Vapor Pressure | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial | N/A | N/A | Not used in perfumery |
Classic Accords
Tip: This compound is not suitable for use in fragrance formulations.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not regulated by IFRA as it is not used in fragrance applications.
RIFM Assessment
No RIFM assessment available for this industrial compound.
Sustainability
As an industrial chemical, Propanoic acid, 3,3′-thiobis-, didodecyl ester is produced synthetically with no known natural sources. Its environmental impact is primarily related to its production process and disposal. Due to its limited use in consumer products, its sustainability profile is less relevant compared to fragrance ingredients. Proper handling and disposal protocols should be followed to minimize any potential environmental effects.
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Physicochemical Properties
DTXSID: DTXSID2026999
Physical Properties
| Molecular Weight | 514.85 g/mol🔬 EPA CompTox |
| Density | 0.997 g/cm^3🔬 EPA CTX |
| Boiling Point | 520.508 °C📊 OPERA |
| Melting Point | 40.933 °C🔬 EPA CTX |
| Flash Point | 249.6 °C🔬 EPA CTX |
| Refractive Index | 1.472 Dimensionless📊 OPERA |
| Molar Volume | 544.671 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 10.905 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 10.905 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 10.905 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 11.68 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.067 mmHg🔬 EPA CTX |
| Surface Tension | 34.645 dyn/cm📊 OPERA |
| Thermal Conductivity | 167.48 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 52.6 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 5 count💻 Computed |
| Rotatable Bonds | 28 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 152.582 cm^3/mol📊 OPERA |
| Polarizability | 60.488 Å^3📊 OPERA |
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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