Tetrahydro-2-isobutyl-4-methyl-2H-pyrane (CAS 13477-62-8) — Floral Top to Middle Note Fragrance Ingredient
Tetrahydro-2-isobutyl-4-methyl-2H-pyrane
CAS 13477-62-8
What Is Tetrahydro-2-isobutyl-4-methyl-2H-pyrane?
Tetrahydro-2-isobutyl-4-methyl-2H-pyrane is a synthetic fragrance ingredient used to add fruity, floral, and woody nuances to perfumes. It is commonly found in modern fragrances aiming for a fresh yet complex character. This molecule matters because it bridges natural and synthetic accords, offering perfumers a versatile tool for creating contemporary scent profiles.
Safety Profile
GENERALLY SAFEWhat Does Tetrahydro-2-isobutyl-4-methyl-2H-pyrane Smell Like?
Tetrahydro-2-isobutyl-4-methyl-2H-pyrane opens with a crisp, fruity top note reminiscent of ripe pears and fresh apples. As it evolves, it reveals a floral heart with hints of rose and jasmine, grounded by a subtle woody undertone. The dry-down is smooth and slightly sweet, leaving a clean, modern trail. Its behavior on skin is linear yet dynamic, making it a reliable building block for fresh fragrances.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the fruity-floral accord, adding a fresh, modern twist to the classic floral bouquet.
Contributes to the fresh, citrusy top notes, blending seamlessly with lemon and apple accords.
2D Molecular Structure
SMILES: CC(C)CC1CC(C)CCO1
Chemistry, Properties & Perfumer Guide
The Chemistry
Tetrahydro-2-isobutyl-4-methyl-2H-pyrane is a synthetic pyrane derivative, commonly used in perfumery for its fruity-floral character. It is typically synthesized through catalytic hydrogenation of corresponding pyrane precursors. The molecule’s structure allows for excellent stability and longevity in formulations.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 2-5% | Up to 10% | Adds freshness and complexity |
| Functional Fragrance | 1-3% | Up to 5% | Enhances clean, modern scents |
Classic Accords
Tip: Use in combination with citrus and woody notes to enhance freshness and depth.
Alternatives & Comparisons
Offers a similar fresh, floral character but with more pronounced citrus notes.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply.
RIFM Assessment
RIFM assessment confirms safe use at current levels in fragrances.
Sustainability
As a synthetic ingredient, Tetrahydro-2-isobutyl-4-methyl-2H-pyrane is produced with controlled environmental impact. Its synthesis avoids the need for natural resource extraction, making it a sustainable choice for modern perfumery.
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References
- PubChem Compound Summary for Tetrahydro-2-isobutyl-4-methyl-2H-pyrane PubChem CID
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 13477-62-8Physical Properties
| Molecular Weight | 156.26 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.1🔬 PubChem |
| Boiling Point | 194 °C🔬 EPA CompTox |
| Vapor Pressure | 0.8251 mmHg @ 25°C📊 OPERA |
| Flash Point | 62 °C🔬 EPA CompTox |
| Involatility Index | 0.0711💻 Calculated |
| log Kp (skin permeability) | -1.452💻 Calculated |
| SMILES | CC1CCOC(C1)CC(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralsweet• leffingwell |
| Functional Groups | ether💻 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: DTXSID50864412
Physical Properties
| Molecular Weight | 156.269 g/mol🔬 EPA CompTox |
| Density | 0.842 g/cm^3🔬 EPA CTX |
| Boiling Point | 187.443 °C📊 OPERA |
| Melting Point | -37.436 °C📊 OPERA |
| Flash Point | 62 °C🔬 EPA CTX |
| Refractive Index | 1.422 Dimensionless📊 OPERA |
| Molar Volume | 188.451 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.55 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.256 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.256 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.43 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0.003 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.975 mmHg🔬 EPA CTX |
| Viscosity | 2.06 cP📊 OPERA |
| Surface Tension | 25.234 dyn/cm📊 OPERA |
| Thermal Conductivity | 119.001 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 9.23 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 47.923 cm^3/mol📊 OPERA |
| Polarizability | 18.998 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.
