1-Ethyl-3-methoxytricyclo[2.2.1.02,6]heptane (CAS 31996-78-8) — Woody Top to middle Note Fragrance Ingredient
1-Ethyl-3-methoxytricyclo[2.2.1.02,6]heptane
CAS 31996-78-8
What Is 1-Ethyl-3-methoxytricyclo[2.2.1.02,6]heptane?
1-Ethyl-3-methoxytricyclo[2.2.1.02,6]heptane is a synthetic fragrance compound rarely encountered in consumer products. Its complex structure makes it a niche ingredient primarily used by professional perfumers. This molecule matters as it represents the cutting edge of synthetic aroma chemistry, allowing creators to engineer novel scent profiles that don’t exist in nature.
Safety Profile
USE WITH AWARENESSWhat Does 1-Ethyl-3-methoxytricyclo[2.2.1.02,6]heptane Smell Like?
This synthetic molecule presents a sharp, camphoraceous opening with metallic undertones, reminiscent of chilled surgical steel. The heart develops into a dry woody character with faint eucalyptus-like cooling effects. In drydown, it leaves a clean, almost ozonic trail with subtle gasoline nuances that add modern edge to compositions. The overall impression is futuristic and industrial, like the scent of a high-tech laboratory after hours.
2D Molecular Structure
SMILES: CCC12CC3CC1C2C3OC
Chemistry, Properties & Perfumer Guide
The Chemistry
1-Ethyl-3-methoxytricyclo[2.2.1.02,6]heptane belongs to the class of bridged bicyclic compounds with an ether functional group. The rigid tricyclic framework creates unique steric constraints that influence its odor properties. Synthesis typically involves Diels-Alder reactions followed by selective functionalization of the norbornane core. The ethyl and methoxy substituents introduce asymmetry, potentially leading to chiral forms with different olfactory characteristics.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Conceptual Fragrances | 0.1-0.5% | Up to 1% | Used for avant-garde effects |
| Functional Fragrances | 0.01-0.1% | Up to 0.3% | Masking agent for industrial notes |
Classic Accords
Tip: Use sparingly as a modernizing agent in woody or metallic accords.
Alternatives & Comparisons
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
No RIFM assessment available due to limited commercial use.
Sustainability
As a purely synthetic material, this compound avoids natural resource depletion but requires energy-intensive synthesis. The complex structure may involve multiple synthetic steps with associated solvent use and waste generation. Future green chemistry approaches could improve its environmental profile.
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Physicochemical Properties
DTXSID: DTXSID9051371
Physical Properties
| Molecular Weight | 152.237 g/mol🔬 EPA CompTox |
| Density | 1.066 g/cm^3📊 OPERA |
| Boiling Point | 192.609 °C📊 OPERA |
| Melting Point | 56.814 °C📊 OPERA |
| Flash Point | 64.49 °C📊 OPERA |
| Refractive Index | 1.51 Dimensionless📊 OPERA |
| Molar Volume | 146.751 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.543 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.543 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.543 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.46 Log10 unitless📊 OPERA |
| Water Solubility | 0.003 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.641 mmHg📊 OPERA |
| Surface Tension | 32.507 dyn/cm📊 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 43.876 cm^3/mol📊 OPERA |
| Polarizability | 17.394 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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