trans-Tetrahydro-2-isobutyl-4-methylpyran-4-ol (CAS 65418-70-4) — Woody Heart to Base Note Fragrance Ingredient
trans-Tetrahydro-2-isobutyl-4-methylpyran-4-ol
CAS 65418-70-4
What Is trans-Tetrahydro-2-isobutyl-4-methylpyran-4-ol?
trans-Tetrahydro-2-isobutyl-4-methylpyran-4-ol is a synthetic fragrance ingredient used in fine perfumery. It’s found in niche fragrances where a complex woody-floral character is desired. This molecule contributes depth and longevity to fragrance compositions, often acting as a bridge between top and heart notes.
Safety Profile
USE WITH AWARENESSWhat Does trans-Tetrahydro-2-isobutyl-4-methylpyran-4-ol Smell Like?
This synthetic molecule presents a sophisticated olfactory profile – imagine damp oak barrels infused with dried rose petals. The opening has a slightly metallic sharpness that quickly softens into a warm, woody heart with subtle floral undertones. As it dries down, it reveals a creamy-smooth base reminiscent of sandalwood oil, though more diffuse and less spicy. The overall effect is elegant and versatile, blending well with both floral and woody materials.
2D Molecular Structure
SMILES: CC(C)C[C@H]1C[C@](C)(O)CCO1
Chemistry, Properties & Perfumer Guide
The Chemistry
trans-Tetrahydro-2-isobutyl-4-methylpyran-4-ol belongs to the pyran derivatives class, synthetic molecules designed to mimic natural woody notes. It’s produced through catalytic hydrogenation of appropriate precursors, followed by purification to isolate the desired stereoisomer. The trans configuration of the isobutyl group is crucial for its odor characteristics, demonstrating how subtle structural changes can dramatically affect scent profiles in fragrance chemistry.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Data not available |
| Density | Data not available |
| Refractive Index | Data not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Used as woody modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | For subtle woody depth |
Classic Accords
Tip: Use with ionones to create a smooth woody-floral accord with excellent diffusion.
Alternatives & Comparisons
A more intense sandalwood substitute with better substantivity when stronger woody character is needed.
For situations requiring a cleaner, more pronounced woody note without floral facets.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions. General usage guidelines apply.
RIFM Assessment
Under evaluation by RIFM. Preliminary data suggests acceptable safety profile at current usage levels.
Sustainability
As a synthetic material, this ingredient avoids the sustainability challenges of natural sandalwood sourcing. However, its production requires petrochemical feedstocks and energy-intensive processes. The fragrance industry is investigating greener synthesis routes to reduce environmental impact while maintaining the desirable olfactory properties.
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Physicochemical Properties
DTXSID: DTXSID101534881
Physical Properties
| Molecular Weight | 172.268 g/mol🔬 EPA CompTox |
Partition & Solubility
| LogP (Octanol-Water) | 1.962 dimensionless💻 Computed |
Molecular Descriptors
| Topological Polar Surface Area | 29.46 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
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.
