3-Acetylmercaptohexyl acetate (CAS 136954-25-1) — Citrus Top to middle Note Fragrance Ingredient
3-Acetylmercaptohexyl acetate
CAS 136954-25-1
What Is 3-Acetylmercaptohexyl acetate?
3-Acetylmercaptohexyl acetate is a synthetic aroma chemical used in modern perfumery to create tropical fruit and citrus nuances. It’s found in body sprays, fruity-floral fragrances, and some fabric conditioners. This ingredient matters because it provides a long-lasting, juicy effect that natural extracts can’t consistently deliver, allowing perfumers to create realistic fruit accords without relying on seasonal harvests.
Safety Profile
GENERALLY SAFEWhat Does 3-Acetylmercaptohexyl acetate Smell Like?
A vibrant burst of pink grapefruit peel and passionfruit nectar with an underlying sulfurous ripeness reminiscent of freshly cut tropical fruit. The initial sharpness mellows into a sweet, juicy persistence that behaves like natural fruit esters but with superior tenacity. Dry-down reveals a subtle musky undertone that prevents the fruitiness from becoming cloying.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to amplify the solar floralcy with a sun-kissed citrus effect that lasts beyond the top notes.
Provides the tangy grapefruit accent that makes the aquatic opening so refreshing and realistic.
2D Molecular Structure
SMILES: CCCC(CCOC(C)=O)SC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
A sulfur-containing ester with both acetylthio and acetate functional groups. The mercaptohexyl backbone provides fruity character while the acetyl group modifies volatility. Typically synthesized through nucleophilic substitution of 6-chlorohexanol followed by acetylation. The sulfur atom creates chiral centers but commercial material is usually racemic.
Physical & Chemical Properties
| Molecular Weight | 204.3 g/mol |
|---|---|
| Boiling Point | ~250 °C (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Adds sparkle to citrus tops |
| Functional Products | 0.1-0.5% | Up to 1% | Used in fabric conditioners for fruit effects |
Classic Accords
Tip: Use with ionones to prevent sulfur notes from dominating the dry-down.
Alternatives & Comparisons
When a cleaner grapefruit effect is needed without sulfur nuances.
For simpler tropical fruit effects without the acetyl complexity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under IFRA 51st Amendment.
EU Allergen Declaration
Not listed in EU allergen regulation.
RIFM Assessment
RIFM-reviewed with no significant safety concerns at reported usage levels.
Sustainability
Synthetic production avoids agricultural impacts but requires petrochemical feedstocks. Energy-efficient catalytic processes have reduced environmental footprint compared to early synthetic routes.
Explore 3-Acetylmercaptohexyl acetate
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References
- Brenna et al. (2002). Chiral sulfur-containing compounds in perfumery. Flavour and Fragrance Journal. DOI:10.1002/ffj.1078
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 136954-25-1Physical Properties
| Molecular Weight | 218.32 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.2🔬 PubChem |
| Boiling Point | 212 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.47💻 Calculated |
| SMILES | CCCC(CCOC(=O)C)SC(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
Odor & Flavor
| Primary Descriptors | citrussweet• leffingwell |
| Functional Groups | esterether💻 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: DTXSID30869869
Physical Properties
| Molecular Weight | 218.31 g/mol🔬 EPA CompTox |
| Density | 1.081 g/cm^3📊 OPERA |
| Boiling Point | 212 °C🔬 EPA CTX |
| Melting Point | 37.581 °C📊 OPERA |
| Flash Point | 118.975 °C📊 OPERA |
| Refractive Index | 1.47 Dimensionless📊 OPERA |
| Molar Volume | 208.551 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.999 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.999 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.999 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.91 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.005 mmHg📊 OPERA |
| Viscosity | 3.255 cP📊 OPERA |
| Surface Tension | 35.161 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 43.37 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 6 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 58.138 cm^3/mol📊 OPERA |
| Polarizability | 23.048 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.
