2(4H)-Benzofuranone, 5,6-dihydro-3,6-dimethyl- (CAS 80417-97-6) — Woody Middle to base Note Fragrance Ingredient
2(4H)-Benzofuranone, 5,6-dihydro-3,6-dimethyl-
CAS 80417-97-6
What Is 2(4H)-Benzofuranone, 5,6-dihydro-3,6-dimethyl-?
2(4H)-Benzofuranone, 5,6-dihydro-3,6-dimethyl- is a synthetic fragrance ingredient used in perfumes and scented products. It contributes to complex accords, often enhancing floral or woody notes. Consumers encounter it in fine fragrances and household products where long-lasting scent is desired. This molecule matters because it offers perfumers a versatile building block for creating unique scent profiles, bridging gaps between natural and synthetic components in modern perfumery.
Safety Profile
USE WITH AWARENESSWhat Does 2(4H)-Benzofuranone, 5,6-dihydro-3,6-dimethyl- Smell Like?
This synthetic molecule presents a complex olfactory profile. Initially, it offers a subtle woody-amber character with faint fruity undertones reminiscent of dried apricots. As it evolves, the scent develops a creamy, slightly powdery texture akin to orris root, with a whisper of vanillic sweetness. The dry-down reveals a persistent musky-woody base that lingers close to the skin, behaving like a discreet fixative that enhances surrounding notes without overpowering them.
2D Molecular Structure
SMILES: CC1CCC2=C(C)C(=O)OC2=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
2(4H)-Benzofuranone derivatives belong to the class of cyclic ketones with furan rings. While this specific dimethyl derivative is synthetic, related compounds occur naturally in some roasted foods and aged spirits. The molecule’s structure allows for interesting interactions with both hydrophilic and hydrophobic fragrance components. Its moderately polar nature makes it particularly useful for bridging citrus top notes with woody base notes in modern fragrance architectures.
Physical & Chemical Properties
| Molecular Weight | Not publicly available |
|---|---|
| Appearance | Typically colorless to pale yellow liquid |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Used as modifier and fixative |
| Functional Fragrances | 0.5-2% | Up to 3% | Adds persistence to air care products |
Classic Accords
Tip: Use in moderation to add depth without muddying the fragrance structure.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions. Follow general guidelines for cyclic ketones.
RIFM Assessment
No specific RIFM assessment found. General cyclic ketone safety protocols apply.
Sustainability
As a synthetic molecule, this compound offers consistent quality without natural sourcing constraints. Modern synthetic pathways aim for atom economy and reduced waste. The environmental impact is moderate compared to some natural alternatives that require extensive cultivation or harvesting.
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References
- PubChem Compound Summary CID not available
- IFRA Standards Library General guidelines
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 80417-97-6Physical Properties
| Molecular Weight | 164.2 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.9🔬 PubChem |
| Boiling Point | 259 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0018 mmHg @ 25°C📊 OPERA |
| Flash Point | 137.2 °C🔬 EPA CompTox |
| Involatility Index | 0.0002💻 Calculated |
| log Kp (skin permeability) | -2.353💻 Calculated |
| SMILES | CC1CCC2=C(C(=O)OC2=C1)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 4.2 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | coconutcoumarinicmintysweet• leffingwell |
| Functional Groups | esteretheralkene💻 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: DTXSID50868571
Physical Properties
| Molecular Weight | 164.204 g/mol🔬 EPA CompTox |
| Density | 1.145 g/cm^3📊 OPERA |
| Boiling Point | 288.769 °C📊 OPERA |
| Melting Point | 60.805 °C📊 OPERA |
| Flash Point | 134 °C📊 OPERA |
| Refractive Index | 1.529 Dimensionless📊 OPERA |
| Molar Volume | 146.682 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.825 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.825 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.825 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.12 Log10 unitless📊 OPERA |
| Water Solubility | 0.016 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.003 mmHg📊 OPERA |
| Viscosity | 3.915 cP📊 OPERA |
| Surface Tension | 35.87 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 | 0 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 45.228 cm^3/mol📊 OPERA |
| Polarizability | 17.93 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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