3-(Methylthio)hexyl acetate (CAS 51755-85-2) — Sweet Top to middle Note Fragrance Ingredient
3-(Methylthio)hexyl acetate
CAS 51755-85-2
What Is 3-(Methylthio)hexyl acetate?
3-(Methylthio)hexyl acetate is a synthetic fragrance ingredient used to add tropical fruit nuances to perfumes and body care products. You’ll encounter it in fruity-floral fragrances and tropical-themed personal care items. This molecule matters because it creates authentic passionfruit and guava aromas at trace concentrations, allowing perfumers to craft realistic tropical accords without using natural extracts that may vary in quality or sustainability.
Safety Profile
USE WITH AWARENESSWhat Does 3-(Methylthio)hexyl acetate Smell Like?
A burst of overripe tropical fruits – imagine passionfruit dripping with juice, mingled with the sulfury depth of durian flesh. The initial punch evolves into a smoother guava jam character, with a subtle green stemminess that prevents cloying sweetness. As it dries down, a musky, almost animalic undertone emerges, like fruit fermenting in the jungle heat. The methylthio group provides a distinctive savory edge that sets it apart from simpler fruit esters.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to amplify the tropical cocktail accord, contributing authentic passionfruit nuances that blend with lime and coconut for a photorealistic beachside effect.
Forms the core of the mango-passionfruit accord, providing longevity to what would otherwise be fleeting top notes in this limited edition summer release.
2D Molecular Structure
SMILES: CCCC(CCOC(C)=O)SC
Chemistry, Properties & Perfumer Guide
The Chemistry
3-(Methylthio)hexyl acetate belongs to the class of sulfur-containing esters, specifically a thioether acetate. While not found in nature, it mimics compounds found in tropical fruits like passionfruit (Passiflora edulis) where similar sulfur-containing volatiles occur. Industrially synthesized via esterification of 3-(methylthio)hexan-1-ol with acetic anhydride. The chiral center at carbon 3 means both (R) and (S) enantiomers exist, with the (R) form generally considered more potent and fruity.
Physical & Chemical Properties
| Boiling Point | ~230 °C (estimated) |
|---|---|
| Density | ~0.95 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Tropical fruit accords |
| Body Care | 0.1-0.5% | Up to 1% | Shower gels, sun care |
Classic Accords
Tip: Use at 0.1-0.3% in citrus bases to add dimensionality without overpowering.
Alternatives & Comparisons
For brighter, fresher tropical effects when less sulfurous depth is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply (as of Amendment 49).
GHS Classification
RIFM Assessment
RIFM evaluation complete – safe at current use levels.
Sustainability
As a synthetic material, production avoids agricultural land use. However, sulfur-containing precursors require careful handling. Some manufacturers utilize green chemistry approaches to reduce solvent waste during synthesis.
Explore 3-(Methylthio)hexyl acetate
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References
- Sell C.S. (2006). The Chemistry of Fragrances. RSC Publishing.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 51755-85-2Physical Properties
| Molecular Weight | 190.31 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.4🔬 PubChem |
| Boiling Point | 220 °C🔬 EPA CompTox |
| Vapor Pressure | 0.1549 mmHg @ 25°C📊 OPERA |
| Flash Point | 106.8 °C🔬 EPA CompTox |
| Involatility Index | 0.0121💻 Calculated |
| log Kp (skin permeability) | -2.157💻 Calculated |
| SMILES | CCCC(CCOC(=O)C)SC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 1.4 / 5💻 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: DTXSID30866217
Physical Properties
| Molecular Weight | 190.3 g/mol🔬 EPA CompTox |
| Density | 0.977 g/cm^3📊 OPERA |
| Boiling Point | 231.346 °C📊 OPERA |
| Melting Point | -23.034 °C📊 OPERA |
| Flash Point | 106.587 °C📊 OPERA |
| Refractive Index | 1.461 Dimensionless📊 OPERA |
| Molar Volume | 194.924 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.248 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.248 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.248 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.79 Log10 unitless📊 OPERA |
| Water Solubility | 0.004 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.077 mmHg📊 OPERA |
| Viscosity | 2.485 cP📊 OPERA |
| Surface Tension | 30.367 dyn/cm📊 OPERA |
| Thermal Conductivity | 137.494 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 6 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 53.475 cm^3/mol📊 OPERA |
| Polarizability | 21.199 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.
