2-[7-Isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane (CAS 94087-23-7) — Woody Middle to base Note Fragrance Ingredient
2-[7-Isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane
CAS 94087-23-7
What Is 2-[7-Isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane?
This synthetic fragrance ingredient is found in niche perfumes and specialty air fresheners, valued for its complex woody character. Though not widely used, it offers perfumers a unique tool for creating modern, abstract woody-amber accords that stand out in avant-garde compositions.
Safety Profile
GENERALLY SAFEWhat Does 2-[7-Isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane Smell Like?
A sophisticated synthetic with a dry, woody core reminiscent of aged cedar chests and pencil shavings. Opens with subtle camphoraceous nuances that quickly settle into a smooth, slightly sweet woody heart. The dry-down reveals faint ambery undertones with exceptional tenacity, behaving more like a base note despite its moderate molecular weight. Creates an intriguing ‘floating wood’ effect in blends, neither too resinous nor too sharp.
2D Molecular Structure
SMILES: CC(C)C1CC2CC(C3OCCO3)C1C=C2C
Chemistry, Properties & Perfumer Guide
The Chemistry
This bicyclic dioxolane derivative belongs to the class of synthetic woody-amber molecules, structurally related to norlimbanol derivatives. The bicyclo[2.2.2]octene core provides remarkable stability while the dioxolane ring contributes to its diffusion properties. Typically synthesized via acid-catalyzed condensation of terpene precursors with glycols, this molecule demonstrates how slight modifications to classic woody frameworks can create entirely new odor profiles.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Woody accent |
| Functional Fragrance | 0.1-1% | Up to 3% | Dry wood effect |
Classic Accords
Tip: Use as a bridge between citrus top notes and heavy woody bases to prevent harsh transitions.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions reported under current standards.
RIFM Assessment
Not currently evaluated by RIFM due to limited commercial use.
Sustainability
As a purely synthetic material, production avoids natural resource depletion but depends on petrochemical feedstocks. The complex synthesis route suggests higher energy input compared to simpler woody molecules. Future green chemistry approaches may improve its environmental profile.
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Ingredient Data Sheet
CAS 94087-23-7Physical Properties
| Molecular Weight | 236.35 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3🔬 PubChem |
| Boiling Point | 296 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 150.3 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.012💻 Calculated |
| SMILES | CC1=CC2C(CC1CC2C(C)C)C3OCCO3🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 10 / 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: DTXSID10869180
Physical Properties
| Molecular Weight | 236.355 g/mol🔬 EPA CompTox |
| Density | 1.012 g/cm^3📊 OPERA |
| Boiling Point | 301.401 °C📊 OPERA |
| Melting Point | 54.393 °C📊 OPERA |
| Flash Point | 146.883 °C📊 OPERA |
| Refractive Index | 1.503 Dimensionless📊 OPERA |
| Molar Volume | 230.791 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.685 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.685 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.685 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.43 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.001 mmHg📊 OPERA |
| Viscosity | 15.148 cP📊 OPERA |
| Surface Tension | 33.238 dyn/cm📊 OPERA |
| Thermal Conductivity | 124.859 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 18.46 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 68.208 cm^3/mol📊 OPERA |
| Polarizability | 27.04 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.
