Furfuryl methyl sulfide (CAS 1438-91-1) — Sweet Heart to base Note Fragrance Ingredient
Furfuryl methyl sulfide
CAS 1438-91-1
What Is Furfuryl methyl sulfide?
Furfuryl methyl sulfide is a synthetic aroma compound used to create roasted, coffee-like notes in fragrances and flavorings. You might encounter it in gourmand perfumes or coffee-flavored products. This molecule matters because it provides an authentic roasted character that’s difficult to achieve with natural ingredients alone, allowing perfumers to craft more realistic food-inspired scents.
Safety Profile
USE WITH AWARENESSWhat Does Furfuryl methyl sulfide Smell Like?
Furfuryl methyl sulfide bursts with an intense roasted coffee essence, like freshly ground espresso beans with a caramelized edge. The top note has a slightly burnt sugar quality that evolves into a deep, savory heart reminiscent of dark roasted nuts. As it dries down, it reveals a subtle sulfurous undertone that adds complexity, like the distant memory of a coffee shop’s aroma lingering on clothes. The base maintains a warm, slightly animalic nuance that prevents it from being purely gourmand.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
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Forms the core coffee accord that distinguishes this flanker, giving it an energizing roasted character against patchouli.
2D Molecular Structure
SMILES: CSCC1=CC=CO1
Chemistry, Properties & Perfumer Guide
The Chemistry
Furfuryl methyl sulfide belongs to the class of sulfur-containing heterocyclic compounds. Its structure combines a furan ring with a methyl sulfide group, which accounts for its potent roasted aroma. Industrially, it’s synthesized through the reaction of furfuryl alcohol with methyl mercaptan. The sulfur atom makes this molecule particularly odor-active, detectable at extremely low concentrations. While not found in nature, it mimics compounds formed during the Maillard reaction in coffee roasting.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor Threshold | Extremely low (ppb range) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Powerful modifier for gourmand accords |
| Functional Fragrances | 0.01-0.1% | Up to 0.2% | Used in air fresheners for coffee shop effects |
Classic Accords
Tip: Use in trace amounts and always balance with sweet notes to prevent the sulfur character from becoming dominant.
Alternatives & Comparisons
Provides similar roasted notes but with less sulfurous edge, better for delicate compositions where coffee nuance is needed without intensity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
GHS Classification
RIFM Assessment
RIFM has evaluated related furfuryl compounds but specific data on this molecule is limited.
Sustainability
As a synthetic material, furfuryl methyl sulfide doesn’t rely on agricultural production. However, its sulfur content requires careful wastewater management during manufacturing. Some companies are exploring bio-based routes to similar molecules from furfural, a renewable platform chemical derived from agricultural waste.
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Ingredient Data Sheet
CAS 1438-91-1Physical Properties
| Molecular Weight | 128.19 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.6🔬 PubChem |
| Boiling Point | 64 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.346💻 Calculated |
| SMILES | CSCC1=CC=CO1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
Odor & Flavor
| Primary Descriptors | garliconion• leffingwell |
| Functional Groups | aromatic💻 RDKit |
| Furfuryl methyl sulfide has a pungent onion and garlic odor and taste. -📖 Fenaroli | |
Sensory Thresholds
| Odor Detection Threshold | 0.0008 ppm (n=2)📖 van Gemert |
Regulatory Status
| 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: DTXSID7061693
Physical Properties
| Molecular Weight | 128.19 g/mol🔬 EPA CompTox |
| Density | 1.036 g/cm^3📊 OPERA |
| Boiling Point | 161.991 °C📊 OPERA |
| Melting Point | -3.807 °C📊 OPERA |
| Flash Point | 50.149 °C📊 OPERA |
| Refractive Index | 1.519 Dimensionless📊 OPERA |
| Molar Volume | 119.015 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.267 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.267 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.267 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.5 Log10 unitless📊 OPERA |
| Water Solubility | 0.089 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 1.559 mmHg📊 OPERA |
| Viscosity | 1.866 cP📊 OPERA |
| Surface Tension | 34.821 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 13.14 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 36.099 cm^3/mol📊 OPERA |
| Polarizability | 14.311 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.
