Bicyclo[2.2.1]heptane, 2-ethyl-6-methoxy- (CAS 862111-34-0) — Woody Top to Middle Note Fragrance Ingredient
Bicyclo[2.2.1]heptane, 2-ethyl-6-methoxy-
CAS 862111-34-0
What Is Bicyclo[2.2.1]heptane, 2-ethyl-6-methoxy-?
Bicyclo[2.2.1]heptane, 2-ethyl-6-methoxy- is a synthetic fragrance compound used in modern perfumery. It’s found in niche and avant-garde fragrances, often adding an abstract woody or aromatic character. This ingredient matters because it represents perfumery’s push into novel olfactory territories, creating scents that defy traditional categorization while maintaining wearability.
Safety Profile
GENERALLY SAFEWhat Does Bicyclo[2.2.1]heptane, 2-ethyl-6-methoxy- Smell Like?
This synthetic molecule presents a fascinating duality – opening with a crisp, almost metallic freshness reminiscent of chilled stainless steel, then revealing a warm, woody-ambery core that lingers with subtle smokiness. The dry-down suggests pencil shavings and distant campfire, with a transparent quality that allows it to blend seamlessly while adding structural definition to fragrances.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a primary building block to create a minimalist, abstract woody scent that evolves intriguingly on skin, showcasing how synthetic molecules can create new olfactive experiences.
Employed as a structural element to amplify the dark, resinous forest character while maintaining clarity in this complex composition.
2D Molecular Structure
SMILES: CCC1CC2CC(OC)C1C2
Chemistry, Properties & Perfumer Guide
The Chemistry
Bicyclo[2.2.1]heptane derivatives represent an important class of synthetic fragrance materials with rigid molecular structures. The 2-ethyl-6-methoxy substitution pattern creates a compound with significant vapor pressure and moderate hydrophobicity, making it effective as a top-to-middle note. Synthesis typically begins with norbornene derivatives through catalytic hydrogenation followed by selective etherification. The constrained bicyclic framework contributes to its unique odor profile by limiting conformational flexibility.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Molecular Weight | Estimated ~168 g/mol |
| Odor Threshold | Extremely low (ppb range) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | 0.5-5% | Used as an enhancer for woody accords |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Adds sophistication to cleaning products |
Classic Accords
Tip: Use in trace amounts to add lift and diffusion to heavy base notes without altering their core character.
Alternatives & Comparisons
Offers similar woody-transparency but with more pronounced cedar character and better stability in alkaline systems.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted under any IFRA Amendment. Classified as a synthetic fragrance ingredient with no specific use limitations.
RIFM Assessment
Under evaluation by RIFM as part of ongoing assessment of novel synthetic fragrance materials.
Sustainability
As a synthetic material, production is not dependent on natural resources, though energy requirements for synthesis should be considered. The compound’s high potency means minimal quantities are needed in formulations, reducing overall environmental load. No known ecological toxicity concerns at usage levels.
Explore Bicyclo[2.2.1]heptane, 2-ethyl-6-methoxy-
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Ingredient Data Sheet
CAS 862111-34-0Physical Properties
| Molecular Weight | 154.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.8🔬 PubChem |
| Boiling Point | 180 °C🔬 EPA CompTox |
| Vapor Pressure | 0.1047 mmHg @ 25°C📊 OPERA |
| Flash Point | 64 °C🔬 EPA CompTox |
| Involatility Index | 0.0091💻 Calculated |
| log Kp (skin permeability) | -1.653💻 Calculated |
| SMILES | CCC1CC2CC1C(C2)OC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 1.7 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | balsamicwoody• leffingwell |
| Functional Groups | ether💻 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: DTXSID9051404
Physical Properties
| Molecular Weight | 154.253 g/mol🔬 EPA CompTox |
| Density | 0.945 g/cm^3📊 OPERA |
| Boiling Point | 191.616 °C📊 OPERA |
| Melting Point | 7.094 °C📊 OPERA |
| Flash Point | 67.461 °C📊 OPERA |
| Refractive Index | 1.468 Dimensionless📊 OPERA |
| Molar Volume | 165.138 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.861 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.861 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.861 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.61 Log10 unitless📊 OPERA |
| Water Solubility | 0.006 mol/L📊 OPERA |
| Henry's Law Constant | 0.003 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.496 mmHg📊 OPERA |
| Viscosity | 4.978 cP📊 OPERA |
| Surface Tension | 29.594 dyn/cm📊 OPERA |
| Thermal Conductivity | 108.068 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 45.909 cm^3/mol📊 OPERA |
| Polarizability | 18.2 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.
