Furan, 2-(1,1-Dimethylethyl)-2,5-dihydro-5-methyl-2-propyl-, (2S,5R)- (CAS 1092785-68-6) — Citrus Unknown Note Fragrance Ingredient
Furan, 2-(1,1-Dimethylethyl)-2,5-dihydro-5-methyl-2-propyl-, (2S,5R)-
CAS 1092785-68-6
What Is Furan, 2-(1,1-Dimethylethyl)-2,5-dihydro-5-methyl-2-propyl-, (2S,5R)-?
This synthetic compound is a specialized fragrance ingredient used by perfumers to create unique olfactory effects. While not encountered in everyday products, it plays a role in crafting distinctive scent profiles. Its importance lies in enabling perfumers to achieve specific aromatic characteristics that might be difficult to obtain from natural sources alone, contributing to the diversity of modern fragrances.
Safety Profile
USE WITH AWARENESSWhat Does Furan, 2-(1,1-Dimethylethyl)-2,5-dihydro-5-methyl-2-propyl-, (2S,5R)- Smell Like?
No specific odor description available for this specialized synthetic compound. As a furan derivative, it might contribute woody, caramelic, or roasted nuances if it has any detectable odor at all. The exact olfactory profile would require empirical testing given the lack of documented sensory data for this particular molecule.
2D Molecular Structure
SMILES: CCC[C@@]1(O[C@H](C)C=C1)C(C)(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
This compound is a chiral furan derivative with a complex substituted structure. Furan compounds are heterocyclic organic molecules containing an oxygen atom in a five-membered aromatic ring. The specific stereochemistry at positions 2 and 5 (2S,5R) may influence its olfactory properties if it has any. Synthetic routes would likely involve multi-step organic synthesis with careful control of stereochemistry.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|
Classic Accords
Tip: Conduct thorough sensory evaluation before incorporating this specialized material into formulations.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently listed for this specific compound.
RIFM Assessment
No RIFM assessment data available for this compound.
Sustainability
As a synthetic compound, its environmental impact depends on production methods and scale. Without specific data, general principles of green chemistry should be applied to its synthesis and use. The specialized nature of this material suggests it would be used in very small quantities if at all in fragrance applications.
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Ingredient Data Sheet
CAS 1092785-68-6Physical 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: DTXSID70889268
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.
