3-(Methylthio)propyl acetate (CAS 16630-55-0) — Sweet Top Note Fragrance Ingredient
3-(Methylthio)propyl acetate
CAS 16630-55-0
What Is 3-(Methylthio)propyl acetate?
3-(Methylthio)propyl acetate is a synthetic fragrance ingredient often found in fruity and tropical perfumes. It adds a juicy, tropical fruit character reminiscent of passionfruit and guava. This ingredient matters because it provides perfumers with a versatile tool to create modern, vibrant fruit accords that feel natural yet long-lasting in fragrances.
Safety Profile
USE WITH AWARENESSWhat Does 3-(Methylthio)propyl acetate Smell Like?
3-(Methylthio)propyl acetate bursts with an intensely tropical character – imagine overripe passionfruit dripping with juice, with a creamy, almost lactonic undertone. The initial impression is all sun-warmed guava and golden pineapple, but as it evolves, a subtle green stemminess emerges, like the leafy top of a freshly picked mango. In drydown, it leaves behind a clean, slightly musky trail that blends beautifully with white florals. The sulfurous methylthio group gives it an addictive quality that makes fruit accords smell more authentic and dimensional.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the tropical fruit core, amplifying the lychee and raspberry notes with its lush, sun-ripened quality. Provides the addictive ‘more-ish’ quality that makes this fragrance so distinctive.
Employed to create the illusion of sun-warmed apricots, blending with osmanthus to achieve a radiant, golden fruit effect that lasts through the heart notes.
2D Molecular Structure
SMILES: CSCCCOC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
3-(Methylthio)propyl acetate belongs to the thioester class of compounds, characterized by a sulfur atom adjacent to a carbonyl group. While not found in nature, its structure mimics tropical fruit volatiles. Industrially produced via esterification of 3-(methylthio)-1-propanol with acetic acid, often using acid catalysts. The methylthio (-SCH3) group is responsible for its powerful odor characteristics, with detection thresholds in the parts-per-billion range. The molecule’s relatively small size (MW 148.23) contributes to its high volatility and impact as a top note.
Physical & Chemical Properties
| Boiling Point | 198-200 °C |
|---|---|
| Density | 1.03 g/cm³ |
| Refractive Index | 1.456-1.458 |
| Flash Point | 85 °C |
| Vapor Pressure | 0.16 mmHg at 25°C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Fruit accords, tropical themes |
| Body Care | 0.1-0.5% | Up to 1% | Shower gels, shampoos |
Classic Accords
Tip: Use with citrus oils to brighten or vanillin to soften the sulfurous edge.
Alternatives & Comparisons
When a more grapefruit-like tropical character is desired, with less lactonic creaminess but better diffusion.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under IFRA 51st Amendment. General usage guidelines apply.
EU Allergen Declaration
Not listed in EU allergen regulation (EC) No 1223/2009.
GHS Classification
RIFM Assessment
Evaluated by RIFM in 2018 with no significant safety concerns at current usage levels.
Sustainability
As a synthetic material, production is not dependent on agricultural cycles. The synthesis route typically uses petrochemical feedstocks, though some manufacturers are exploring bio-based production methods. Waste streams contain sulfur compounds requiring proper treatment. More sustainable than natural tropical fruit extracts which often require extensive processing of large plant volumes.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID90168087
Physical Properties
| Molecular Weight | 148.22 g/mol🔬 EPA CompTox |
| Density | 1.04 g/cm^3🔬 EPA CTX |
| Boiling Point | 201.5 °C🔬 EPA CTX |
| Melting Point | -39.286 °C📊 OPERA |
| Flash Point | 72.261 °C📊 OPERA |
| Refractive Index | 1.459 Dimensionless📊 OPERA |
| Molar Volume | 145.027 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.565 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.565 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.565 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.43 Log10 unitless📊 OPERA |
| Water Solubility | 0.095 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 1.024 mmHg📊 OPERA |
| Viscosity | 1.369 cP📊 OPERA |
| Surface Tension | 31.103 dyn/cm📊 OPERA |
| Thermal Conductivity | 139.166 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 | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 39.618 cm^3/mol📊 OPERA |
| Polarizability | 15.706 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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