1-Methoxyhexane-3-thiol (CAS 94291-50-6) — Musky Middle Note Fragrance Ingredient
1-Methoxyhexane-3-thiol
CAS 94291-50-6
What Is 1-Methoxyhexane-3-thiol?
1-Methoxyhexane-3-thiol is a synthetic fragrance compound rarely encountered in consumer products. It’s primarily used by professional perfumers to create unique scent profiles. This ingredient matters because it represents the cutting edge of aroma chemistry, allowing perfumers to craft novel olfactory experiences that can’t be achieved with natural materials alone.
Safety Profile
PROFESSIONAL USEWhat Does 1-Methoxyhexane-3-thiol Smell Like?
1-Methoxyhexane-3-thiol presents a complex olfactory profile with a sharp, sulfurous opening that evolves into a meaty, savory character reminiscent of grilled meats or truffles. The methoxy group adds a subtle fruity nuance that balances the thiol’s intensity. As it dries down, it reveals a lingering umami quality with faint metallic undertones, making it a challenging but intriguing material for avant-garde compositions.
2D Molecular Structure
SMILES: CCCC(S)CCOC
Chemistry, Properties & Perfumer Guide
The Chemistry
1-Methoxyhexane-3-thiol belongs to the class of thioethers, combining a sulfur atom with alkyl and alkoxy groups. The molecule features a hexane backbone with methoxy and thiol groups at specific positions, creating its unique odor characteristics. Synthesis typically involves nucleophilic substitution reactions between appropriate thiol and alcohol precursors, often requiring careful control of reaction conditions to prevent unwanted side products.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.01-0.1% | Up to 0.5% | Used as trace modifier |
| Functional Fragrance | Not used | N/A | Too potent for mass market |
Classic Accords
Tip: Use in extreme dilution and always conduct skin tests due to potential sensitization.
Alternatives & Comparisons
Offers similar sulfurous character but with more fruity notes, often preferred for its better safety profile.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA, but recommended for professional use only.
GHS Classification
RIFM Assessment
No RIFM assessment currently available for this material.
Sustainability
As a synthetic material, 1-Methoxyhexane-3-thiol has minimal environmental impact in production compared to natural alternatives. Its extreme potency means very small quantities are needed, reducing overall chemical usage. However, specialized handling requirements increase its carbon footprint through safety protocols.
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Physicochemical Properties
DTXSID: DTXSID9052636
Physical Properties
| Molecular Weight | 148.26 g/mol🔬 EPA CompTox |
| Density | 0.906 g/cm^3📊 OPERA |
| Boiling Point | 185.368 °C📊 OPERA |
| Melting Point | -105.904 °C📊 OPERA |
| Flash Point | 65.828 °C📊 OPERA |
| Refractive Index | 1.447 Dimensionless📊 OPERA |
| Molar Volume | 164.87 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.275 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.255 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.09 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 3.94 Log10 unitless📊 OPERA |
| Water Solubility | 0.008 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 1.376 mmHg📊 OPERA |
| Viscosity | 1.183 cP📊 OPERA |
| Surface Tension | 27.077 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 9.23 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 44.079 cm^3/mol📊 OPERA |
| Polarizability | 17.474 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.
