6-Ethylideneoctahydro-5,8-methano-2H-benzo-1-pyran (CAS 93939-86-7) — Woody Middle to Base Note Fragrance Ingredient
6-Ethylideneoctahydro-5,8-methano-2H-benzo-1-pyran
CAS 93939-86-7
What Is 6-Ethylideneoctahydro-5,8-methano-2H-benzo-1-pyran?
6-Ethylideneoctahydro-5,8-methano-2H-benzo-1-pyran is a synthetic fragrance compound used in modern perfumery. It’s found in niche and designer fragrances seeking unique woody-amber profiles. This ingredient matters because it contributes to long-lasting, complex scent structures, often serving as a subtle backbone in contemporary compositions.
Safety Profile
USE WITH AWARENESSWhat Does 6-Ethylideneoctahydro-5,8-methano-2H-benzo-1-pyran Smell Like?
This synthetic molecule delivers a sophisticated woody-amber character with subtle camphoraceous undertones. Initially presenting a crisp, slightly medicinal top note, it evolves into a warm, resinous heart reminiscent of aged cedar chests. The dry-down reveals a persistent ambery base with faint leathery nuances, behaving like a molecular bridge between traditional woody notes and modern amber accords.
2D Molecular Structure
SMILES: CC=C1CC2CC1C1CCCOC21
Chemistry, Properties & Perfumer Guide
The Chemistry
6-Ethylideneoctahydro-5,8-methano-2H-benzo-1-pyran belongs to the bicyclic ether class, featuring a complex fused ring structure. Synthesized through Diels-Alder reactions followed by hydrogenation, its rigid molecular framework contributes to exceptional stability and longevity in fragrance applications. The ethylidene side chain introduces subtle conformational flexibility that modulates its odor profile.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Molecular Weight | 192.3 g/mol (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Amber accord enhancer |
| Home Care | 0.1-0.5% | Up to 1% | Longevity booster |
Classic Accords
Tip: Use as a bridge note between woody and amber materials to enhance diffusion.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions (as of 2023).
RIFM Assessment
Under evaluation by RIFM (2023). Preliminary data suggests low skin sensitization potential.
Sustainability
As a synthetic material, this compound offers consistent quality without natural sourcing constraints. Production typically involves petrochemical precursors, though newer green chemistry routes are being explored. Its high potency reduces environmental load compared to some natural alternatives.
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Ingredient Data Sheet
CAS 93939-86-7Physical Properties
| Molecular Weight | 178.27 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.1🔬 PubChem |
| Boiling Point | 256 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0027 mmHg @ 25°C📊 OPERA |
| Flash Point | 107 °C🔬 EPA CompTox |
| Involatility Index | 0.0002💻 Calculated |
| log Kp (skin permeability) | -2.296💻 Calculated |
| SMILES | CC=C1CC2CC1C3C2OCCC3🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 4.1 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | etheralkene💻 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: DTXSID4052631
Physical Properties
| Molecular Weight | 178.275 g/mol🔬 EPA CompTox |
| Density | 1.087 g/cm^3📊 OPERA |
| Boiling Point | 265.725 °C📊 OPERA |
| Melting Point | 20.948 °C📊 OPERA |
| Flash Point | 118.116 °C📊 OPERA |
| Refractive Index | 1.576 Dimensionless📊 OPERA |
| Molar Volume | 165.441 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.865 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.865 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.865 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.8 Log10 unitless📊 OPERA |
| Water Solubility | 0.003 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.02 mmHg📊 OPERA |
| Viscosity | 6.713 cP📊 OPERA |
| Surface Tension | 40.833 dyn/cm📊 OPERA |
| Thermal Conductivity | 119.21 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 | 0 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 54.709 cm^3/mol📊 OPERA |
| Polarizability | 21.688 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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