3,6-Dihydro-4,6-dimethyl-2-phenyl-2H-pyran (CAS 68039-41-8) — Woody Middle to base Note Fragrance Ingredient
3,6-Dihydro-4,6-dimethyl-2-phenyl-2H-pyran
CAS 68039-41-8
What Is 3,6-Dihydro-4,6-dimethyl-2-phenyl-2H-pyran?
3,6-Dihydro-4,6-dimethyl-2-phenyl-2H-pyran is a synthetic fragrance compound used in modern perfumery. It’s typically found in niche and designer fragrances where a unique, contemporary scent profile is desired. This ingredient matters because it offers perfumers a distinctive aromatic character that can’t be easily replicated with natural materials, allowing for innovative scent creations that stand out in a crowded market.
Safety Profile
GENERALLY SAFEWhat Does 3,6-Dihydro-4,6-dimethyl-2-phenyl-2H-pyran Smell Like?
This synthetic molecule presents a complex aromatic profile that evolves intriguingly on the skin. The initial impression is a bright, slightly metallic sharpness that quickly gives way to a warm, herbaceous heart with subtle phenolic undertones. As it dries down, it reveals a persistent woody-ambery base note with a whisper of dried fruit. The overall effect is modern and abstract – imagine the scent of sun-warmed metal blending with dried lavender and a drop of aged balsamic vinegar.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the sole featured ingredient, showcasing its unique aromatic-woody character that creates a minimalist yet distinctive scent experience.
Employed to add a contemporary metallic-green edge to the floral composition, creating tension between natural and synthetic elements.
2D Molecular Structure
SMILES: CC1OC(CC(C)=C1)C1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
3,6-Dihydro-4,6-dimethyl-2-phenyl-2H-pyran belongs to the class of heterocyclic aromatic compounds known as dihydropyrans. These structures are characterized by a six-membered ring containing one oxygen atom and a double bond. While not found in nature, this compound is synthesized through various routes including the cyclization of appropriate dienes with aldehydes or through organometallic coupling reactions. The phenyl substitution at the 2-position contributes significantly to its aromatic character, while the methyl groups influence both volatility and odor profile.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as a modifier for woody accords |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Adds complexity to household products |
Classic Accords
Tip: Use sparingly to add intriguing metallic-woody facets without overwhelming the composition.
Alternatives & Comparisons
Offers similar woody-citrus characteristics but with brighter top notes and less phenolic depth.
Provides comparable woody persistence but with a cleaner, more traditional cedar-like profile.
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
Currently under review by RIFM for comprehensive safety assessment.
Sustainability
As a synthetic material, this compound is produced through controlled chemical processes with minimal environmental impact compared to some natural extracts. The manufacturing process can be optimized for atom economy and energy efficiency. Being a single molecule, it doesn’t contribute to biodiversity loss or require agricultural land use like some plant-derived ingredients.
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Ingredient Data Sheet
CAS 68039-41-8Physical Properties
| Molecular Weight | 188.26 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.6🔬 PubChem |
| Boiling Point | 272 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0047 mmHg @ 25°C📊 OPERA |
| Flash Point | 110.9 °C🔬 EPA CompTox |
| Involatility Index | 0.0004💻 Calculated |
| log Kp (skin permeability) | -2.002💻 Calculated |
| SMILES | CC1C=C(CC(O1)C2=CC=CC=C2)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 4.1 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | greenwoody• leffingwell |
| Functional Groups | etheralkenearomatic💻 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: DTXSID50867448
Physical Properties
| Molecular Weight | 188.27 g/mol🔬 EPA CompTox |
| Density | 0.985 g/cm^3📊 OPERA |
| Boiling Point | 270.711 °C📊 OPERA |
| Melting Point | 47.62 °C📊 OPERA |
| Flash Point | 108.294 °C📊 OPERA |
| Refractive Index | 1.514 Dimensionless📊 OPERA |
| Molar Volume | 192.951 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.278 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.278 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.278 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.36 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.007 mmHg📊 OPERA |
| Viscosity | 7.175 cP📊 OPERA |
| Surface Tension | 34.145 dyn/cm📊 OPERA |
| Thermal Conductivity | 126.706 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 9.23 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 58.124 cm^3/mol📊 OPERA |
| Polarizability | 23.042 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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