3-Mercapto-2-pentanone (CAS 67633-97-0) — Balsamic Heart Note Fragrance Ingredient
3-Mercapto-2-pentanone
CAS 67633-97-0
What Is 3-Mercapto-2-pentanone?
3-Mercapto-2-pentanone is a synthetic fragrance ingredient used to add meaty, savory nuances to perfumes and flavorings. It’s found in some gourmand and savory-leaning fragrances. This molecule matters because it can create unique umami effects when blended with fruity or floral notes, offering perfumers a tool for unconventional compositions.
Safety Profile
USE WITH AWARENESSWhat Does 3-Mercapto-2-pentanone Smell Like?
3-Mercapto-2-pentanone delivers a potent, savory-meaty character reminiscent of roasted meats or fried onions at full strength. When diluted, it reveals a complex interplay of sulfurous depth with fruity undertones. The top note is intensely sulfuraceous, evolving into a heart that balances meaty richness with a subtle tropical fruitiness. The dry-down leaves a lingering savory impression that works exceptionally well in gourmand accords.
2D Molecular Structure
SMILES: CCC(C(=O)C)S
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Mercapto-2-pentanone belongs to the class of sulfur-containing ketones, specifically a pentanone with a mercapto group at the 3-position. It’s exclusively synthetic, typically produced through the reaction of 2-pentanone with hydrogen sulfide or via organosulfur chemistry routes. The sulfur atom contributes significantly to its odor profile, creating strong meaty-sulfuraceous notes even at low concentrations.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.01-0.1% | Up to 0.5% | Used sparingly for savory effects |
| Flavorings | 0.001-0.01% | Up to 0.05% | Meat flavor enhancer |
Classic Accords
Tip: Use in trace amounts (ppm levels) for meaty nuances in gourmand compositions.
Alternatives & Comparisons
More intense meaty character, used when stronger savory impact is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions. General sulfur compound handling guidelines apply.
GHS Classification
RIFM Assessment
Limited RIFM assessment data available. Considered safe at current usage levels.
Sustainability
As a synthetic material, 3-Mercapto-2-pentanone’s environmental impact depends on production methods. Being highly potent, it requires minimal quantities in formulations, reducing overall material consumption. No known natural sources exist, making synthetic production the only viable route.
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Ingredient Data Sheet
CAS 67633-97-0Physical Properties
| Molecular Weight | 118.2 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.2🔬 PubChem |
| Boiling Point | 160 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.569💻 Calculated |
| SMILES | CCC(C(=O)C)S🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
Odor & Flavor
| Functional Groups | ketonethiol💻 RDKit |
Sensory Thresholds
| Odor Detection Threshold | 0.0001 ppm (n=6)📖 van Gemert |
Regulatory Status
| IOFI Classification | Artificial📖 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: DTXSID1047445
Physical Properties
| Molecular Weight | 118.2 g/mol🔬 PubChem |
| Density | 0.988 g/cm^3🔬 PubChem |
| Boiling Point | 162.5 °C🔬 PubChem |
| Flash Point | 97 °C📊 PubChem |
Partition & Solubility
| LogP (Octanol-Water) | 1.2 Log10 unitless🔬 PubChem |
Transport Properties
| Vapor Pressure | 5.28 mmHg📊 PubChem |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Molar Refractivity | 33.75 cm^3/mol💻 Computed |
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.
