1,1-Diethoxy-3,5,5-trimethylhexane (CAS 86198-35-8) — Woody Middle Note Fragrance Ingredient
1,1-Diethoxy-3,5,5-trimethylhexane
CAS 86198-35-8
What Is 1,1-Diethoxy-3,5,5-trimethylhexane?
1,1-Diethoxy-3,5,5-trimethylhexane is a synthetic fragrance ingredient used in perfumes and scented products. It contributes to fresh, green, and woody accords. You might encounter it in air fresheners, cleaning products, and some fine fragrances. This molecule matters because it helps create long-lasting, complex scent profiles while being more stable than some natural alternatives. Its controlled synthesis allows for consistent quality in mass-produced fragrances.
Safety Profile
GENERALLY SAFEWhat Does 1,1-Diethoxy-3,5,5-trimethylhexane Smell Like?
This synthetic molecule opens with a crisp, green freshness reminiscent of crushed leaves and morning dew. As it evolves, a subtle woody character emerges, like freshly cut branches with a clean, slightly sweet undertone. The dry-down reveals a soft, musky-woody base that lingers close to the skin. Its odor profile bridges the gap between natural green notes and synthetic musk, making it versatile for modern fragrance constructions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a green woody modifier that enhances the fresh-cut grass accord while providing stability to the citrus top notes.
Contributes to the aromatic green facet that complements the fig leaf note, adding depth without overpowering the delicate balance.
Provides a modern green woody foundation that supports the classic citrus-chypre structure with enhanced longevity.
Reformulation uses this as part of the green accord to maintain the original’s sharp vegetal character while improving stability.
Works synergistically with citrus and herbal notes to create an energizing, long-lasting fresh effect.
2D Molecular Structure
SMILES: CCOC(CC(C)CC(C)(C)C)OCC
Chemistry, Properties & Perfumer Guide
The Chemistry
1,1-Diethoxy-3,5,5-trimethylhexane belongs to the acetal class of compounds, characterized by two ether groups bonded to the same carbon atom. It is synthesized through acid-catalyzed reactions between aldehydes and alcohols. The branched hexane structure contributes to its stability and volatility profile. While not found in nature, its molecular architecture mimics certain green-woody odorants found in plants. The diethoxy group enhances water solubility compared to similar hydrocarbon structures, making it useful in various product formulations.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Green woody modifier |
| Functional Fragrance | 0.5-2% | Up to 3% | Freshness enhancer |
| Household Products | 0.1-1% | Up to 2% | Clean green note |
Classic Accords
Tip: Use with citrus top notes to extend their freshness into the heart phase.
Alternatives & Comparisons
For similar performance in floral compositions needing enhanced freshness.
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
Not currently evaluated by RIFM. Considered safe at current usage levels based on structural analogs.
Sustainability
As a synthetic material, this ingredient avoids agricultural impacts associated with natural extracts. Its production can be optimized for minimal waste and energy use. Being petroleum-derived, its environmental footprint depends on manufacturing practices. Future green chemistry approaches may offer more sustainable synthesis routes.
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References
- Bauer, K. et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH.
- Arctander, S. (1969). Perfume and Flavor Chemicals. Allured Publishing.
- IFRA Standards Library IFRA
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID40868949
Physical Properties
| Molecular Weight | 216.365 g/mol🔬 EPA CompTox |
| Density | 0.821 g/cm^3📊 OPERA |
| Boiling Point | 227.799 °C📊 OPERA |
| Melting Point | -44.873 °C📊 OPERA |
| Flash Point | 62.676 °C📊 OPERA |
| Refractive Index | 1.425 Dimensionless📊 OPERA |
| Molar Volume | 256.65 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.395 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.395 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.395 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.74 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.298 mmHg📊 OPERA |
| Viscosity | 2.395 cP📊 OPERA |
| Surface Tension | 24.332 dyn/cm📊 OPERA |
| Thermal Conductivity | 121.409 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 18.46 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 7 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 65.65 cm^3/mol📊 OPERA |
| Polarizability | 26.026 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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