1-Butanone, 3-(dodecylthio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)- (CAS 543724-31-8) — Woody Middle to base Note Fragrance Ingredient
1-Butanone, 3-(dodecylthio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-
CAS 543724-31-8
What Is 1-Butanone, 3-(dodecylthio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-?
This synthetic fragrance ingredient is a specialized chemical compound used in modern perfumery. It’s found in select niche fragrances where unique olfactory effects are desired. While not commonly encountered in everyday products, it represents the innovative edge of fragrance chemistry.
Safety Profile
PROFESSIONAL USEWhat Does 1-Butanone, 3-(dodecylthio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)- Smell Like?
This specialized synthetic molecule offers a complex olfactory profile that evolves from initial sharpness to a more rounded character. The sulfur-containing moiety provides an intriguing edge, while the cyclohexenyl structure contributes woody-ambery nuances. In dry-down, it reveals subtle leathery facets with a persistent trail.
2D Molecular Structure
SMILES: CCCCCCCCCCCCSC(C)CC(=O)C1C(C)C=CCC1(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
This synthetic ketone-thioether hybrid combines a cyclohexenyl structure with a dodecylthio side chain. The molecule’s complexity arises from the strategic placement of sulfur adjacent to the carbonyl group, creating unique electronic and steric effects. Synthesis typically involves multi-step organic reactions including thiol-ene additions and ketone formation under controlled conditions.
Physical & Chemical Properties
| Molecular Type | Synthetic ketone-thioether |
|---|---|
| Complexity | High molecular complexity |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Niche Fragrance | 0.1-0.5% | Up to 1% | Used as special effect modifier |
| Experimental Perfumery | Trace amounts | 0.01-0.1% | For avant-garde compositions |
Classic Accords
Tip: Use in minute quantities to add depth and intrigue to modern woody-amber bases.
Alternatives & Comparisons
Offers similar sulfurous-woody effects with better documented safety profile.
Provides comparable woody-amber character without sulfur component.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently evaluated by IFRA due to specialized nature.
RIFM Assessment
No RIFM assessment currently available for this compound.
Sustainability
As a synthetic specialty chemical, production involves controlled laboratory synthesis rather than resource-intensive extraction. The environmental impact depends on specific manufacturing processes and waste management protocols.
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Physicochemical Properties
DTXSID: DTXSID40889194
Physical Properties
| Molecular Weight | 394.7 g/mol🔬 EPA CompTox |
| Density | 0.882 g/cm^3📊 OPERA |
| Boiling Point | 448.42 °C📊 OPERA |
| Melting Point | 55.451 °C📊 OPERA |
| Flash Point | 213.64 °C📊 OPERA |
| Refractive Index | 1.479 Dimensionless📊 OPERA |
| Molar Volume | 434.843 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 9.411 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 9.411 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 9.411 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 11.72 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Viscosity | 9.982 cP📊 OPERA |
| Surface Tension | 31.09 dyn/cm📊 OPERA |
| Thermal Conductivity | 135.311 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 15 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 123.325 cm^3/mol📊 OPERA |
| Polarizability | 48.89 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.
