2H-Pyran-4-ol, 2-(1-ethylpropyl)tetrahydro-4-methyl- (CAS 1099648-69-7) — Sweet Middle Note Fragrance Ingredient
2H-_Pyran-_4-_ol, 2-_(1-_ethylpropyl)_tetrahydro-_4-_methyl-
CAS 1099648-69-7
What Is 2H-_Pyran-_4-_ol, 2-_(1-_ethylpropyl)_tetrahydro-_4-_methyl-?
This synthetic fragrance ingredient is a specialized compound used in modern perfumery to create unique olfactory effects. You might encounter it in niche or avant-garde fragrances where perfumers push creative boundaries. It matters because such molecules allow perfumers to craft novel scent experiences that can’t be achieved with traditional natural materials alone.
Safety Profile
USE WITH AWARENESSWhat Does 2H-_Pyran-_4-_ol, 2-_(1-_ethylpropyl)_tetrahydro-_4-_methyl- Smell Like?
This synthetic pyran derivative presents a complex olfactory profile that evolves intriguingly. Initially, it offers a crisp, slightly metallic top note reminiscent of crushed green stems. As it develops, the heart reveals a surprising fruity-floral character, like overripe peaches blended with lily petals. The dry-down settles into a soft woody-ambery base with subtle hints of dried herbs. Throughout its evolution, it maintains a clean, modern aesthetic with excellent diffusion.
2D Molecular Structure
SMILES: CCC(CC)C1CC(C)(O)CCO1
Chemistry, Properties & Perfumer Guide
The Chemistry
This synthetic pyran derivative belongs to the heterocyclic oxygen-containing compounds class, specifically tetrahydro-4-methyl-2-(1-ethylpropyl)-2H-pyran-4-ol. Its structure combines both cyclic ether and alcohol functionalities, contributing to its unique solubility and volatility profile. While not found in nature, its synthesis typically involves cyclization reactions of appropriate diols or hydroxy-ketones under acidic conditions. The 1-ethylpropyl side chain introduces steric effects that influence both its odor characteristics and chemical reactivity.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as a modifier in modern accords |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Provides subtle complexity |
Classic Accords
Tip: Use in trace amounts to add dimensionality to fruity-floral compositions without dominating.
Alternatives & Comparisons
Floral-woody synthetic with similar blending properties but more pronounced floral character.
Fruity-floral synthetic with better diffusion for applications requiring more projection.
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
No RIFM assessment currently available for this material.
Sustainability
As a synthetic material, this compound offers consistent quality without natural sourcing constraints. Its production avoids agricultural land use and seasonal variability. However, like all synthetic materials, its environmental impact depends on manufacturing processes and energy inputs. Being relatively new, its biodegradability profile requires further study.
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Ingredient Data Sheet
CAS 1099648-69-7Physical Properties
| Molecular Weight | 186.29 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.2🔬 PubChem |
| Boiling Point | 244.2 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0046 mmHg @ 25°C📊 OPERA |
| Flash Point | 118 °C🔬 EPA CompTox |
| Involatility Index | 0.0004💻 Calculated |
| log Kp (skin permeability) | -2.274💻 Calculated |
| SMILES | CCC(CC)C1CC(CCO1)(C)O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 3.9 / 5💻 Calculated |
Odor & Flavor
| 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: DTXSID40889270
Physical Properties
| Molecular Weight | 186.295 g/mol🔬 EPA CompTox |
| Density | 0.963 g/cm^3🔬 EPA CTX |
| Boiling Point | 244.2 °C🔬 EPA CTX |
| Melting Point | -62.1 °C🔬 EPA CTX |
| Flash Point | 118 °C🔬 EPA CTX |
| Refractive Index | 1.458 Dimensionless📊 OPERA |
| Molar Volume | 198.03 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.197 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.641 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.641 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.72 Log10 unitless📊 OPERA |
| Water Solubility | 0.066 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.007 mmHg📊 OPERA |
| Viscosity | 16.782 cP📊 OPERA |
| Surface Tension | 30.99 dyn/cm📊 OPERA |
| Thermal Conductivity | 135.736 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 | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 53.998 cm^3/mol📊 OPERA |
| Polarizability | 21.407 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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