3,4,4a,5,8,8a-Hexahydro-3′,6-dimethylspiro[1,4-methanonaphtalene-2(1H),2′-oxirane] (CAS 41723-98-2) — Woody Unknown Note Fragrance Ingredient
3,4,4a,5,8,8a-Hexahydro-3',6-dimethylspiro[1,4-methanonaphtalene-2(1H),2'-oxirane]
CAS 41723-98-2
What Is 3,4,4a,5,8,8a-Hexahydro-3',6-dimethylspiro[1,4-methanonaphtalene-2(1H),2'-oxirane]?
This synthetic compound is a specialized fragrance ingredient rarely encountered by consumers outside professional perfumery. It belongs to a class of complex spirocyclic structures designed for unique olfactory effects. While obscure, such molecules allow perfumers to create novel scent profiles that can’t be achieved with natural materials alone.
Safety Profile
PROFESSIONAL USEWhat Does 3,4,4a,5,8,8a-Hexahydro-3',6-dimethylspiro[1,4-methanonaphtalene-2(1H),2'-oxirane] Smell Like?
No specific odor description available for this obscure synthetic compound. As a spirocyclic structure with oxirane functionality, it likely exhibits complex woody-green characteristics with possible camphoraceous or terpenic nuances. The rigid bicyclic framework suggests moderate volatility with potential for both top and middle note effects depending on substitution patterns.
2D Molecular Structure
SMILES: CC1OC11CC2CC1C1CC=C(C)CC21
Chemistry, Properties & Perfumer Guide
The Chemistry
This spirocyclic compound features a unique combination of hexahydronaphthalene and oxirane moieties, creating a rigid bicyclic structure. The molecule’s complexity suggests it was designed for specific olfactory properties, likely as a woody-green modifier. Synthesis would involve multi-step cyclization and oxidation reactions, possibly starting from terpene precursors. The exact stereochemistry is unspecified but would significantly impact odor characteristics.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Experimental Perfumery | Trace | 0.1-1% | Specialty modifier |
Classic Accords
Tip: Handle with proper ventilation due to unknown volatility characteristics.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions listed (not evaluated).
RIFM Assessment
No RIFM assessment found for this compound.
Sustainability
As a synthetic specialty chemical, this compound’s environmental impact depends on production methods. Without specific manufacturing data, sustainability cannot be assessed. Synthetic materials generally offer supply chain stability compared to natural alternatives but may require more energy-intensive production processes.
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Physicochemical Properties
DTXSID: DTXSID6052087
Physical Properties
| Molecular Weight | 204.313 g/mol🔬 EPA CompTox |
| Density | 1.13 g/cm^3📊 OPERA |
| Boiling Point | 286.974 °C📊 OPERA |
| Melting Point | 68.004 °C📊 OPERA |
| Flash Point | 122.04 °C📊 OPERA |
| Refractive Index | 1.553 Dimensionless📊 OPERA |
| Molar Volume | 187.43 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.686 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.686 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.686 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.9 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.001 mmHg📊 OPERA |
| Surface Tension | 37.27 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 12.53 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 | 60.017 cm^3/mol📊 OPERA |
| Polarizability | 23.793 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.
