1-(2,3,4,7,8,8a-Hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)ethan-1-one (CAS 68039-35-0) — Woody Base Note Fragrance Ingredient
1-(2,3,4,7,8,8a-Hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)ethan-1-one
CAS 68039-35-0
What Is 1-(2,3,4,7,8,8a-Hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)ethan-1-one?
This synthetic fragrance ingredient is a complex woody-amber molecule used in modern perfumery. It’s found in niche and designer fragrances seeking sophisticated dry-down effects. The material contributes depth and diffusion to woody amber accords, making it valuable for creating long-lasting scent trails in perfumes and personal care products.
Safety Profile
USE WITH AWARENESSWhat Does 1-(2,3,4,7,8,8a-Hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)ethan-1-one Smell Like?
A powerful woody-amber material with a complex olfactory profile. Opens with intense camphoraceous facets reminiscent of dry cedar shavings, evolving into a warm ambery heart with subtle animalic undertones. The dry-down reveals a smooth, musky-woody character with excellent tenacity. Comparable to the scent of sun-warmed driftwood with hints of leather and tobacco. Its diffusion creates an expansive aura around the wearer.
2D Molecular Structure
SMILES: [H]C12CC3(CC(C(C)=O)=C1C)C(C)CCC3C2(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
This bicyclic sesquiterpene ketone belongs to the azulene-derived fragrance chemicals. Synthesized through Diels-Alder reactions involving myrcene derivatives followed by oxidation steps. The rigid molecular framework contributes to its excellent stability and substantivity. The ketone functionality provides polarity while the hydrocarbon skeleton ensures good volatility balance. Often used as a more sophisticated alternative to simpler woody-amber materials like Iso E Super.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow viscous liquid |
|---|---|
| Boiling Point | Not available |
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | For woody-amber dry-down effects |
| Functional Fragrance | 0.5-1% | Up to 2% | Used sparingly in fabric conditioners |
Classic Accords
Tip: Use in trace amounts to enhance diffusion of woody bases without overpowering.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific restrictions under current IFRA standards (as of 2023).
GHS Classification
RIFM Assessment
Not currently evaluated by RIFM. Recommended for professional use only.
Sustainability
Synthetic production minimizes environmental impact compared to natural amber materials. Manufacturing process optimized for atom economy. Not derived from petrochemical feedstocks. Biodegradability studies pending.
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Physicochemical Properties
DTXSID: DTXSID00860469
Physical Properties
| Molecular Weight | 246.394 g/mol🔬 EPA CompTox |
| Density | 0.987 g/cm^3📊 OPERA |
| Boiling Point | 314.646 °C📊 OPERA |
| Melting Point | 66.694 °C📊 OPERA |
| Flash Point | 132.404 °C📊 OPERA |
| Refractive Index | 1.517 Dimensionless📊 OPERA |
| Molar Volume | 245.059 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.589 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.589 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.589 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.41 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Surface Tension | 35.184 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 74.148 cm^3/mol📊 OPERA |
| Polarizability | 29.394 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.
