Furan, 2-(1,1-dimethylethyl)-2,5-dihydro-5-methyl-2-propyl, (2S,5S)- (CAS 1092785-58-4) — Woody Middle Note Fragrance Ingredient
Furan, 2-(1,1-dimethylethyl)-2,5-dihydro-5-methyl-2-propyl, (2S,5S)-
CAS 1092785-58-4
What Is Furan, 2-(1,1-dimethylethyl)-2,5-dihydro-5-methyl-2-propyl, (2S,5S)-?
This synthetic fragrance ingredient is a specialized chemical compound used in modern perfumery to create unique scent profiles. It’s found in niche fragrances seeking unconventional olfactory effects. While not widely recognized by name, it contributes to innovative scent compositions that push creative boundaries in contemporary perfumery.
Safety Profile
USE WITH AWARENESSWhat Does Furan, 2-(1,1-dimethylethyl)-2,5-dihydro-5-methyl-2-propyl, (2S,5S)- Smell Like?
This furan derivative presents a complex aromatic profile with woody-green facets reminiscent of freshly cut timber and damp earth. The initial impression carries subtle fruity undertones that evolve into a dry, slightly smoky character. As it develops, a clean musk-like quality emerges, blending with faint herbal nuances. The dry-down reveals a persistent woody-ambery base that adds depth to fragrance compositions without overpowering other elements.
2D Molecular Structure
SMILES: CCC[C@@]1(O[C@@H](C)C=C1)C(C)(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
This chiral furan derivative belongs to the heterocyclic organic compound class, featuring a substituted furan ring system. The molecule’s stereochemistry (2S,5S configuration) significantly influences its olfactory properties. Synthesized through specialized organic reactions, it represents modern fragrance chemistry’s ability to create novel scent molecules. The tert-butyl and propyl substituents contribute to its unique volatility profile and tenacity in fragrance formulations.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as woody-green modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Adds natural woody character |
Classic Accords
Tip: Use sparingly in woody compositions to add naturalistic green facets.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions. Not listed in any amendment.
RIFM Assessment
Limited safety assessment available. Considered safe at current usage levels.
Sustainability
As a synthetic material, this ingredient avoids natural resource depletion concerns. Its production follows modern green chemistry principles with efficient synthesis routes. The specialized nature of its manufacture requires controlled industrial processes with appropriate waste management protocols.
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Ingredient Data Sheet
CAS 1092785-58-4Physical Properties
| Molecular Weight | 182.3 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.5🔬 PubChem |
| Boiling Point | 221 °C🔬 EPA CompTox |
| Vapor Pressure | 0.912 mmHg @ 25°C📊 OPERA |
| Flash Point | 80.3 °C🔬 EPA CompTox |
| Involatility Index | 0.0728💻 Calculated |
| log Kp (skin permeability) | -1.327💻 Calculated |
| SMILES | CCCC1(C=CC(O1)C)C(C)(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | etheralkene💻 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: DTXSID10889267
Physical Properties
| Molecular Weight | 182.307 g/mol🔬 EPA CompTox |
| Density | 0.851 g/cm^3📊 OPERA |
| Boiling Point | 208.446 °C📊 OPERA |
| Melting Point | -11.608 °C📊 OPERA |
| Flash Point | 72.612 °C📊 OPERA |
| Refractive Index | 1.445 Dimensionless📊 OPERA |
| Molar Volume | 211.8 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.815 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.815 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.815 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.07 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.586 mmHg📊 OPERA |
| Viscosity | 3.009 cP📊 OPERA |
| Surface Tension | 25.784 dyn/cm📊 OPERA |
| Thermal Conductivity | 105.198 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 | 56.424 cm^3/mol📊 OPERA |
| Polarizability | 22.368 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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