Diethyl 2,2′-thiodiacetate (CAS 925-47-3) — Sweet Top Note Fragrance Ingredient
Diethyl 2,2'-thiodiacetate
CAS 925-47-3
What Is Diethyl 2,2'-thiodiacetate?
Diethyl 2,2′-thiodiacetate is a synthetic fragrance ingredient used in perfumery to add subtle sulfurous and fruity nuances. It’s typically found in fine fragrances and functional products. This molecule matters because it provides unique sulfurous notes that can enhance fruity and tropical accords, adding complexity without overpowering.
Safety Profile
GENERALLY SAFEWhat Does Diethyl 2,2'-thiodiacetate Smell Like?
Diethyl 2,2′-thiodiacetate opens with a subtle sulfurous character reminiscent of tropical fruits like passionfruit or durian, quickly transitioning to a sweet, ethyl acetate-like fruity heart. The dry-down reveals a soft, slightly waxy undertone that blends well with other fruity and tropical notes. Its evolution is smooth, making it useful for adding depth to fruity compositions without dominating.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the sulfurous nuances of passionfruit and mango, adding authenticity to the tropical fruit accord.
Provides a subtle sulfurous lift to the fruity top notes, enhancing complexity without overpowering.
2D Molecular Structure
SMILES: CCOC(=O)CSCC(=O)OCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Diethyl 2,2′-thiodiacetate is a sulfur-containing ester synthesized via the reaction of thiodiglycolic acid with ethanol. Its molecular structure features two ethyl ester groups attached to a central sulfur atom, contributing to its fruity-sulfurous odor profile. The sulfur bridge enhances its volatility and makes it useful in top notes.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Adds sulfurous fruity nuances |
| Functional Fragrance | 0.1-1% | Up to 3% | Enhances tropical accords |
Classic Accords
Tip: Use sparingly to avoid overpowering sulfurous notes in delicate compositions.
Alternatives & Comparisons
More intense sulfurous character, useful for stronger tropical effects.
Provides meaty-sulfurous nuances for savory or tropical accords.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions apply.
RIFM Assessment
Not currently assessed by RIFM.
Sustainability
Synthesized from petrochemical sources, Diethyl 2,2′-thiodiacetate has a moderate environmental footprint. Its production is energy-intensive but requires minimal quantities in formulations due to its potency.
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References
- PubChem. Diethyl 2,2′-thiodiacetate. PubChem
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 925-47-3Physical Properties
| Molecular Weight | 206.26 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.5🔬 PubChem |
| Boiling Point | 236 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0525 mmHg @ 25°C📊 OPERA |
| Flash Point | 111.8 °C🔬 EPA CompTox |
| Involatility Index | 0.0039💻 Calculated |
| log Kp (skin permeability) | -2.893💻 Calculated |
| SMILES | CCOC(=O)CSCC(=O)OCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | citrussweet• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “Faint, fresh-oily odor.”📖 Arctander | |
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: DTXSID50239020
Physical Properties
| Molecular Weight | 206.26 g/mol🔬 EPA CompTox |
| Density | 1.126 g/cm^3📊 OPERA |
| Boiling Point | 250.942 °C📊 OPERA |
| Melting Point | 7.355 °C📊 OPERA |
| Flash Point | 110.198 °C📊 OPERA |
| Refractive Index | 1.47 Dimensionless📊 OPERA |
| Molar Volume | 181.523 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.49 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.49 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.49 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.78 Log10 unitless📊 OPERA |
| Water Solubility | 0.021 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.025 mmHg📊 OPERA |
| Viscosity | 2.703 cP📊 OPERA |
| Surface Tension | 36.424 dyn/cm📊 OPERA |
| Thermal Conductivity | 143.289 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 | 6 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 50.659 cm^3/mol📊 OPERA |
| Polarizability | 20.083 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.
