Allyl sulfide (CAS 592-88-1) — Spicy Top Note Fragrance Ingredient
Allyl sulfide
CAS 592-88-1
What Is Allyl sulfide?
Allyl sulfide is a synthetic organic compound primarily encountered in industrial settings and some niche fragrance applications. It has a strong, pungent aroma reminiscent of garlic or onions. This molecule matters in perfumery for creating bold, savory accords, though its use is limited due to its intense character.
Safety Profile
PROFESSIONAL USEWhat Does Allyl sulfide Smell Like?
Allyl sulfide assaults the senses with a sharp, aggressive aroma – think crushed garlic cloves meeting rubber tires. The initial blast is intensely sulfurous, with a metallic edge that lingers uncomfortably. As it dries down, the character softens slightly into a sweaty, animalic funk, but never loses its challenging, industrial quality. This is not an ingredient for the faint-hearted – it dominates blends with its persistent, acrid presence.
2D Molecular Structure
SMILES: C=CCSCC=C
Chemistry, Properties & Perfumer Guide
The Chemistry
Allyl sulfide belongs to the organosulfur compounds class, characterized by a sulfur atom bridging two allyl groups. While it occurs naturally in garlic and onions, commercial production typically involves the reaction of allyl chloride with sodium sulfide. The molecule’s planar structure and electron-rich sulfur atom contribute to its potent odor characteristics and reactivity.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial Fragrance | 0.1-0.5% | Up to 1% | Extreme caution required |
Classic Accords
Tip: Use in trace amounts only – this molecule will overpower most compositions.
Alternatives & Comparisons
Less aggressive sulfur note with similar garlic character but better blending properties.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA but professional handling required.
GHS Classification
RIFM Assessment
Not currently assessed by RIFM due to limited fragrance use.
Sustainability
Synthetically produced from petrochemical sources. No significant environmental concerns due to extremely low usage volumes in fragrance applications. Not derived from natural sources despite garlic-like odor profile.
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Ingredient Data Sheet
CAS 592-88-1Physical Properties
| Molecular Weight | 114.21 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.2🔬 PubChem |
| Boiling Point | 139 °C🔬 EPA CompTox |
| Vapor Pressure | 9.22 mmHg @ 25°C📊 OPERA |
| Flash Point | 46.1 °C🔬 EPA CompTox |
| Involatility Index | 0.9298💻 Calculated |
| log Kp (skin permeability) | -1.835💻 Calculated |
| SMILES | C=CCSCC=C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | garlicpungentsweet• leffingwell |
| Functional Groups | alkene💻 RDKit |
| “This material finds use in meat and soup flavors to support the effect of Garlic oil, and to "sharpen" the odor of the Garlic. It is also used in Garlic powders and various condiment blends.”📖 Arctander | |
| A colorless liquid with characteristic garlic odor. Oil-soluble component of garlic.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Sweet, Radish-Garlic-like taste in extreme dilution. Greener and sharper odor and taste when compared to Diallyl disulfide. This material finds use in meat and soup flavors to support the effect of Garlic oil, and to "sharpen" the odor of the Garlic. It is also used in Garlic powders and various con”📖 Arctander |
Sensory Thresholds
| Odor Detection Threshold | 2.3877 ppm (n=4)📖 van Gemert |
Regulatory Status
| FEMA Number | FEMA 2042⚖️ FEMA GRAS |
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
| IOFI Classification | Nature Identical📖 Fenaroli |
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: DTXSID6060470
Physical Properties
| Molecular Weight | 114.21 g/mol🔬 EPA CompTox |
| Density | 0.888 g/cm^3🔬 EPA CTX |
| Boiling Point | 138.525 °C🔬 EPA CTX |
| Melting Point | -84.091 °C🔬 EPA CTX |
| Flash Point | 38.403 °C🔬 EPA CTX |
| Refractive Index | 1.478 Dimensionless📊 OPERA |
| Molar Volume | 131.732 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.61 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.606 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.606 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 3.78 Log10 unitless📊 OPERA |
| Water Solubility | 0.028 mol/L📊 OPERA |
| Henry's Law Constant | 0.002 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 9.336 mmHg🔬 EPA CTX |
| Viscosity | 0.677 cP📊 OPERA |
| Surface Tension | 26.883 dyn/cm📊 OPERA |
| Thermal Conductivity | 133.819 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 0 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 37.294 cm^3/mol📊 OPERA |
| Polarizability | 14.784 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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