Cyclohexaneethanethiol, 3-mercapto-b,4-dimethyl- (CAS 4802-20-4) — Musky Base Note Fragrance Ingredient
Cyclohexaneethanethiol, 3-mercapto-b,4-dimethyl-
CAS 4802-20-4
What Is Cyclohexaneethanethiol, 3-mercapto-b,4-dimethyl-?
Cyclohexaneethanethiol is a synthetic fragrance ingredient rarely encountered by consumers outside of professional perfumery. Its complex chemistry creates unique scent profiles. This mercaptan compound matters in niche perfumery for adding animalic or sulfurous nuances to fragrances, though its use requires careful formulation due to potency.
Safety Profile
PROFESSIONAL USEWhat Does Cyclohexaneethanethiol, 3-mercapto-b,4-dimethyl- Smell Like?
This mercaptan delivers an intensely sulfurous, animalic character reminiscent of struck matches and roasted meats at full concentration. When properly diluted, it reveals complex nuances – an initial rubbery pungency gives way to warm leather tones with subtle metallic facets. The dry-down lingers with a faintly musky, skin-like warmth that adds primal depth to compositions. Its evolution follows an inverted trajectory, starting aggressively sharp before settling into a persistent animalic whisper.
2D Molecular Structure
SMILES: CC(CS)C1CCC(C)C(S)C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Cyclohexaneethanethiol belongs to the organosulfur compounds class, specifically a substituted cyclohexyl mercaptan. The 3-mercapto and dimethyl substitutions create steric hindrance that modifies reactivity compared to simpler thiols. Industrial synthesis typically involves nucleophilic substitution of corresponding halocyclohexanes with thiourea followed by hydrolysis. The stereochemistry of the cyclohexane ring influences odor perception, with different diastereomers exhibiting varying intensity profiles.
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 | Generally avoided |
Classic Accords
Tip: Always pre-dilute to 1% or less before incorporating into blends.
Alternatives & Comparisons
Less aggressive sulfur note; used when softer tropical fruit nuances are desired alongside the mercaptan character.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restriction (2023), but falls under general thiol precautions.
GHS Classification
RIFM Assessment
No published RIFM assessment found for this specific mercaptan derivative.
Sustainability
As a synthetic compound, production involves petrochemical feedstocks with standard industrial solvent use. The low usage levels minimize environmental impact. No known biodegradation studies exist for this specific molecule, though structurally similar thiols show moderate persistence in aquatic environments.
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Physicochemical Properties
DTXSID: DTXSID2025501
Physical Properties
| Molecular Weight | 204.39 g/mol🔬 EPA CompTox |
| Density | 1.005 g/cm^3📊 OPERA |
| Boiling Point | 260.343 °C📊 OPERA |
| Melting Point | -35.368 °C📊 OPERA |
| Flash Point | 90.519 °C📊 OPERA |
| Refractive Index | 1.512 Dimensionless📊 OPERA |
| Molar Volume | 206.417 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.567 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.567 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.562 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.7 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.064 mmHg📊 OPERA |
| Viscosity | 4.083 cP📊 OPERA |
| Surface Tension | 31.515 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 0 Ų💻 Computed |
| H-Bond Donors | 2 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 61.921 cm^3/mol📊 OPERA |
| Polarizability | 24.547 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.
