1,5,9-Trimethylcyclododeca-1,5,9-triene epoxide (CAS 13786-79-3) — Woody Base Note Fragrance Ingredient
1,5,9-Trimethylcyclododeca-1,5,9-triene epoxide
CAS 13786-79-3
What Is 1,5,9-Trimethylcyclododeca-1,5,9-triene epoxide?
1,5,9-Trimethylcyclododeca-1,5,9-triene epoxide is a synthetic fragrance ingredient primarily used in industrial and niche perfumery. It’s encountered in high-end fragrances where complex woody-amber bases are desired. This compound matters because it contributes unique dry, woody nuances that are difficult to achieve with natural materials alone.
Safety Profile
USE WITH AWARENESSWhat Does 1,5,9-Trimethylcyclododeca-1,5,9-triene epoxide Smell Like?
This epoxide delivers a sophisticated woody-amber character with subtle metallic undertones. Initially presenting a crisp, almost camphoraceous top note, it evolves into a dry cedar-like heart with faintly resinous facets. The dry-down reveals a smooth, slightly musky base reminiscent of well-aged sandalwood. Its odor profile combines the austerity of vetiver with the warmth of ambroxan, creating a modern interpretation of classic woody accords.
2D Molecular Structure
SMILES: C\C1=C/CCC2(C)OC2CC\C(C)=C\CC1
Chemistry, Properties & Perfumer Guide
The Chemistry
1,5,9-Trimethylcyclododeca-1,5,9-triene epoxide belongs to the cyclododecatriene class of synthetic fragrance compounds. It’s produced through epoxidation of the corresponding triene precursor, typically using meta-chloroperoxybenzoic acid (mCPBA) as the oxidizing agent. The molecule’s strained ring system contributes to its distinctive odor profile. While not chiral itself, its synthesis can produce geometric isomers that influence scent characteristics.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Woody-amber base note |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Dry woody modifier |
Classic Accords
Tip: Use as a dry woody fixative in amber bases to add structural complexity.
Alternatives & Comparisons
Provides similar woody-amber characteristics but with greater diffusion and less dryness.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions currently apply to this material.
RIFM Assessment
Limited safety assessment data available from RIFM.
Sustainability
As a synthetic material, this compound avoids natural resource depletion concerns. Its production requires careful solvent management due to epoxidation chemistry. Future green chemistry approaches may improve its environmental profile.
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Physicochemical Properties
DTXSID: DTXSID6051697
Physical Properties
| Molecular Weight | 220.356 g/mol🔬 EPA CompTox |
| Density | 0.926 g/cm^3📊 OPERA |
| Boiling Point | 283.458 °C📊 OPERA |
| Melting Point | 6.677 °C📊 OPERA |
| Flash Point | 122.61 °C📊 OPERA |
| Refractive Index | 1.48 Dimensionless📊 OPERA |
| Molar Volume | 239.99 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.988 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.988 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.988 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.44 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 |
| Viscosity | 3.572 cP📊 OPERA |
| Surface Tension | 28.433 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 | 68.223 cm^3/mol📊 OPERA |
| Polarizability | 27.046 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.
