2-Isobutyl-4-methyltetrahydro-2H-pyran-4-ol (CAS 63500-71-0) — Woody Middle Note Fragrance Ingredient
2-Isobutyl-4-methyltetrahydro-2H-pyran-4-ol
CAS 63500-71-0
What Is 2-Isobutyl-4-methyltetrahydro-2H-pyran-4-ol?
2-Isobutyl-4-methyltetrahydro-2H-pyran-4-ol is a synthetic fragrance ingredient used in modern perfumery. It creates fresh, woody, and slightly floral notes that are often found in contemporary masculine and unisex fragrances. This molecule matters because it adds a clean, modern character to scents, bridging natural and synthetic aesthetics in innovative perfume compositions.
Safety Profile
GENERALLY SAFEWhat Does 2-Isobutyl-4-methyltetrahydro-2H-pyran-4-ol Smell Like?
This synthetic molecule delivers a crisp, modern olfactory signature. Opening with a bright woody-herbaceous punch reminiscent of freshly split cedar, it evolves into a surprisingly floral heart with hints of lily-of-the-valley. The dry-down reveals a clean muskiness with subtle amber undertones, behaving like a chameleon that adapts to different fragrance architectures. Its tenacity is moderate but noticeable, leaving a polished trail that’s neither overwhelming nor fleeting.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a modern woody-floral bridge in this futuristic green fragrance, providing structural depth without traditional oakmoss.
Contributes to the radiant woody-amber skeleton, enhancing longevity while maintaining transparency in this cult favorite.
2D Molecular Structure
SMILES: CC(C)CC1CC(C)(O)CCO1
Chemistry, Properties & Perfumer Guide
The Chemistry
2-Isobutyl-4-methyltetrahydro-2H-pyran-4-ol belongs to the pyran derivatives class, specifically a tetrahydro-2H-pyran substituted with isobutyl and methyl groups at positions 2 and 4 respectively. As a synthetic compound, it’s typically produced through acid-catalyzed cyclization of appropriate diols or through hydroformylation routes. The stereochemistry at the 4-position significantly impacts its odor profile, with different isomers exhibiting varying intensity and character.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Estimated 220-240°C |
| Density | Estimated 0.90-0.95 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Modern woody-floral modifier |
| Functional Fragrances | 0.5-1.5% | Up to 2% | Clean background note |
Classic Accords
Tip: Use as a bridge between traditional woody materials and modern synthetics for contemporary compositions.
Alternatives & Comparisons
When more diffuse woody character is needed, though lacks the floral facets of our subject molecule.
For stronger woody dominance, but with less floral complexity and more pronounced dry wood character.
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
Under evaluation by RIFM, preliminary data suggests favorable safety profile at typical usage levels.
Sustainability
As a synthetic material, this molecule offers consistent quality without natural resource depletion. Production typically involves petrochemical feedstocks, though some manufacturers are exploring bio-based routes. Its efficiency in formulations (requiring lower doses than many naturals) contributes to reduced environmental load in finished products.
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References
- Bauer et al. (2001). Modern Synthetic Woody Materials. Perfumer & Flavorist.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 63500-71-0Physical Properties
| Molecular Weight | 172.26 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.9🔬 PubChem |
| Boiling Point | 226.9 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0075 mmHg @ 25°C📊 OPERA |
| Flash Point | 106 °C🔬 EPA CompTox |
| Involatility Index | 0.0006💻 Calculated |
| log Kp (skin permeability) | -2.402💻 Calculated |
| SMILES | CC(C)CC1CC(CCO1)(C)O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 3.3 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralwoody• leffingwell |
| Functional Groups | alcoholether💻 RDKit |
Physical data: PubChem (NIH/NLM), U.S. EPA CompTox Dashboard, EPA OPERA models, RDKit. Odor & flavor: Arctander (Perfume & Flavor Chemicals), Fenaroli's Handbook of Flavor Ingredients, Leffingwell. Thresholds: van Gemert (Compilations of Odour Threshold Values). Regulatory: IFRA Standards 51st, FEMA GRAS. Trade names: Surburg (Common Fragrance & Flavor Materials). All data compiled and cross-referenced for perfumertools.com.
Physicochemical Properties
DTXSID: DTXSID2052318
Physical Properties
| Molecular Weight | 172.268 g/mol🔬 EPA CompTox |
| Density | 0.95 g/cm^3🔬 EPA CTX |
| Boiling Point | 226.9 °C🔬 EPA CTX |
| Melting Point | 23.415 °C📊 OPERA |
| Flash Point | 106 °C🔬 EPA CTX |
| Refractive Index | 1.45 Dimensionless📊 OPERA |
| Molar Volume | 183.869 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.65 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.594 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.594 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.63 Log10 unitless📊 OPERA |
| Water Solubility | 68.733 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.008 mmHg🔬 EPA CTX |
| Viscosity | 14.02 cP📊 OPERA |
| Surface Tension | 30.732 dyn/cm📊 OPERA |
| Thermal Conductivity | 132.973 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 49.419 cm^3/mol📊 OPERA |
| Polarizability | 19.591 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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