2(3H)-Furanone, 3-ethyldihydro-5,5-dimethyl- (CAS 66094-79-9) — Sweet Heart Note Fragrance Ingredient
2(3H)_-_Furanone, 3-_ethyldihydro-_5,_5-_dimethyl-
CAS 66094-79-9
What Is 2(3H)_-_Furanone, 3-_ethyldihydro-_5,_5-_dimethyl-?
This synthetic fragrance ingredient is a specialized furanone compound used in modern perfumery to add unique lactonic and caramelized nuances. While not commonly recognized by name, it contributes to the complexity of many contemporary fragrances. Its importance lies in providing subtle fruity-lactonic effects that enhance both gourmand and floral compositions, often serving as a bridge between sweet and fresh elements.
Safety Profile
USE WITH AWARENESSWhat Does 2(3H)_-_Furanone, 3-_ethyldihydro-_5,_5-_dimethyl- Smell Like?
This furanone derivative presents a complex olfactory profile beginning with a warm, lactonic creaminess reminiscent of caramelized milk. As it evolves, subtle fruity nuances emerge – think of ripe peaches dipped in warm butter. The dry-down reveals a woody-sweet character with faintly herbal undertones, leaving a persistent impression of toasted coconut husks. Its moderate volatility ensures it contributes to both heart and base notes, blending particularly well with vanillic and woody materials.
2D Molecular Structure
SMILES: CCC1CC(C)(C)OC1=O
Chemistry, Properties & Perfumer Guide
The Chemistry
3-ethyldihydro-5,5-dimethyl-2(3H)-furanone belongs to the class of γ-lactones, characterized by their five-membered cyclic ester structure. While similar lactones occur naturally in fruits and dairy products, this particular variant is exclusively synthetic. The molecule’s stereochemistry significantly impacts its odor profile, with different enantiomers exhibiting varying intensities of lactonic character. Industrial synthesis typically proceeds through cyclization of appropriate hydroxy acids or oxidation of furan derivatives.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 3% | Used as lactonic modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | For subtle dairy nuances |
Classic Accords
Tip: Use sparingly in floral compositions to add lactonic depth without overwhelming the bouquet.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
Limited safety assessment available; recommended usage levels should not exceed 3% in final product.
Sustainability
As a synthetic material, this furanone’s environmental impact primarily relates to manufacturing processes. Being produced in controlled industrial settings allows for efficient resource use and waste management. Unlike some natural lactones that require agricultural land, its synthetic nature provides consistent quality without seasonal variability or crop-dependent sourcing issues.
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Ingredient Data Sheet
CAS 66094-79-9Physical Properties
| Molecular Weight | 142.2 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.7🔬 PubChem |
| Boiling Point | 197 °C🔬 EPA CompTox |
| Vapor Pressure | 0.3548 mmHg @ 25°C📊 OPERA |
| Flash Point | 78.9 °C🔬 EPA CompTox |
| Involatility Index | 0.0321💻 Calculated |
| log Kp (skin permeability) | -2.36💻 Calculated |
| SMILES | CCC1CC(OC1=O)(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.6 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | esterether💻 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: DTXSID10886796
Physical Properties
| Molecular Weight | 142.198 g/mol🔬 EPA CompTox |
| Density | 0.967 g/cm^3📊 OPERA |
| Boiling Point | 207.845 °C📊 OPERA |
| Melting Point | 23.641 °C📊 OPERA |
| Flash Point | 92.238 °C📊 OPERA |
| Refractive Index | 1.424 Dimensionless📊 OPERA |
| Molar Volume | 152.243 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.686 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.686 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.686 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.46 Log10 unitless📊 OPERA |
| Water Solubility | 0.053 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.246 mmHg📊 OPERA |
| Viscosity | 1.327 cP📊 OPERA |
| Surface Tension | 25.043 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 38.831 cm^3/mol📊 OPERA |
| Polarizability | 15.394 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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