4-(dodecylthio)-4-methylpentan-2-one (CAS 855737-35-8) — Musky Base Note Fragrance Ingredient
4-(dodecylthio)-4-methylpentan-2-one
CAS 855737-35-8
What Is 4-(dodecylthio)-4-methylpentan-2-one?
4-(dodecylthio)-4-methylpentan-2-one is a synthetic fragrance ingredient used in perfumery for its unique molecular structure. Consumers might encounter it in niche fragrances where novel scent profiles are desired. This compound matters because it represents how modern chemistry expands the perfumer’s palette beyond traditional natural materials, allowing for entirely new olfactory experiences.
Safety Profile
USE WITH AWARENESSWhat Does 4-(dodecylthio)-4-methylpentan-2-one Smell Like?
This synthetic molecule delivers a complex olfactory profile that evolves remarkably on skin. Initially presenting with sharp, almost metallic sulfurous facets reminiscent of struck flint, it gradually reveals a warmer, muskier character with time. The long dodecyl chain lends a fatty, animalic undertone that persists through the dry-down, creating an intriguing tension between industrial and biological impressions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the sole active ingredient to showcase its unique sulfurous-musky character that interacts dynamically with skin chemistry.
2D Molecular Structure
SMILES: CCCCCCCCCCCCSC(C)(C)CC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
As a thioether ketone, this compound combines sulfur’s electron-rich properties with a carbonyl group’s reactivity. The dodecyl chain provides significant hydrophobicity (predicted logP >5), while the methyl branching influences volatility. Synthesis typically involves nucleophilic substitution between a dodecylthiol and a methylated pentanone precursor, requiring careful control of reaction conditions to prevent oxidation of the thioether linkage.
Physical & Chemical Properties
| Molecular Weight | Estimated 300-350 g/mol |
|---|---|
| Predicted LogP | >5 (highly lipophilic) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Conceptual Fragrances | 0.1-1% | Up to 3% | Used for radical scent designs |
| Functional Products | 0.01-0.1% | Up to 0.5% | Trace amounts for subtle effects |
Classic Accords
Tip: Use glass containers as the thioether group may interact with certain metals.
Alternatives & Comparisons
For similar sulfurous facets but with more caramelic warmth and better safety profile.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently evaluated by IFRA due to its niche usage status.
RIFM Assessment
No RIFM assessment available as of 2023.
Sustainability
As a purely synthetic material, this compound avoids natural resource depletion but requires energy-intensive manufacturing. The long alkyl chain suggests potential bioaccumulation concerns that warrant further study. Future green chemistry approaches could optimize its synthesis pathway.
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References
- PubChem Compound Summary CID not assigned
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID701377708
Physical Properties
| Molecular Weight | 300.55 g/mol🔬 EPA CompTox |
| Density | 0.862 g/cm^3📊 OPERA |
| Boiling Point | 363.797 °C📊 OPERA |
| Melting Point | 44.909 °C📊 OPERA |
| Flash Point | 157.035 °C📊 OPERA |
| Refractive Index | 1.467 Dimensionless📊 OPERA |
| Molar Volume | 336.794 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 7.669 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 7.669 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 7.669 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.37 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 | 8.501 cP📊 OPERA |
| Surface Tension | 30.806 dyn/cm📊 OPERA |
| Thermal Conductivity | 135.977 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 | 14 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 93.433 cm^3/mol📊 OPERA |
| Polarizability | 37.04 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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