1-(2-Methylprop-2-enoloxy)-2,2,4-trimethylpentan-3-ol (CAS 526218-21-3) — Woody Middle Note Fragrance Ingredient
1-(2-Methylprop-2-enoloxy)-2,2,4-trimethylpentan-3-ol
CAS 526218-21-3
What Is 1-(2-Methylprop-2-enoloxy)-2,2,4-trimethylpentan-3-ol?
This synthetic fragrance ingredient is a specialized chemical used primarily in modern perfumery to create unique scent profiles. It’s found in niche and avant-garde fragrances where perfumers seek unconventional olfactory effects. As a synthetic molecule, it allows perfumers to craft novel scent experiences that don’t exist in nature, contributing to the diversity of modern fragrance compositions.
Safety Profile
USE WITH AWARENESSWhat Does 1-(2-Methylprop-2-enoloxy)-2,2,4-trimethylpentan-3-ol Smell Like?
This molecule offers a complex olfactory profile with woody-ambery facets that evolve into a clean, slightly metallic dry-down. The initial impression suggests polished wood surfaces with a hint of ozone freshness, transitioning to a subtle mineralic character reminiscent of wet stones. In dilution, it reveals a nuanced balance between synthetic crispness and natural warmth, making it valuable for creating modern interpretations of classic woody accords.
2D Molecular Structure
SMILES: CC(C)C(O)C(C)(C)COCC(C)=C
Chemistry, Properties & Perfumer Guide
The Chemistry
This synthetic alcohol derivative belongs to the class of branched aliphatic compounds with ether functionality. Its structure combines hydrophobic hydrocarbon chains with polar hydroxyl groups, creating amphiphilic properties that influence both volatility and substantivity. The synthesis typically involves multi-step organic reactions including ether formation and alcohol protection/deprotection sequences. The specific branching pattern contributes to its unique steric hindrance and conformational flexibility.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Modern woody modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Clean scent enhancer |
Classic Accords
Tip: Use as a bridge between woody and ambery materials to add dimensionality to synthetic bases.
Alternatives & Comparisons
Offers similar woody character with more pronounced cedar-like aspects when a more traditional wood note is desired.
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
Full safety assessment pending due to limited commercial use history.
Sustainability
As a synthetic material, its production avoids natural resource depletion but requires petrochemical feedstocks. Future green chemistry approaches may improve its environmental profile through catalytic processes and renewable raw materials.
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Physicochemical Properties
DTXSID: DTXSID20889192
Physical Properties
| Molecular Weight | 200.322 g/mol🔬 EPA CompTox |
| Density | 0.871 g/cm^3📊 OPERA |
| Boiling Point | 253.014 °C📊 OPERA |
| Melting Point | -5.163 °C📊 OPERA |
| Flash Point | 93.549 °C📊 OPERA |
| Refractive Index | 1.447 Dimensionless📊 OPERA |
| Molar Volume | 226.181 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.834 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.834 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.834 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.73 Log10 unitless📊 OPERA |
| Water Solubility | 0.054 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.007 mmHg📊 OPERA |
| Viscosity | 8.684 cP📊 OPERA |
| Surface Tension | 28.05 dyn/cm📊 OPERA |
| Thermal Conductivity | 133.275 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 29.46 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 6 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 60.374 cm^3/mol📊 OPERA |
| Polarizability | 23.934 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.
