(+/-)2-Mercapto-2-methylpentan-1-ol (CAS 258823-39-1) — Sweet Top to middle Note Fragrance Ingredient
(+/-)2-Mercapto-2-methylpentan-1-ol
CAS 258823-39-1
What Is (+/-)2-Mercapto-2-methylpentan-1-ol?
2-Mercapto-2-methylpentan-1-ol is a synthetic fragrance ingredient used to add fruity, tropical nuances to perfumes. It’s found in high-end fragrances where a juicy, exotic character is desired. This molecule matters because it can mimic expensive natural tropical fruit notes at a fraction of the cost, making luxury accords more accessible while maintaining complexity and performance.
Safety Profile
USE WITH AWARENESSWhat Does (+/-)2-Mercapto-2-methylpentan-1-ol Smell Like?
A burst of overripe passionfruit and guava with a sulfury edge that evolves into a creamy tropical cocktail. The top is aggressively juicy – imagine mango nectar splashed with lime zest. As it dries, the sulfur sharpness mellows into a smooth, almost coconut-like lactonic quality, leaving a long-lasting impression of sun-warmed tropical fruit on skin.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to amplify the citrusy facets of magnolia, creating a shimmering tropical halo around the floral heart. The sulfurous edge helps bridge citrus top notes to woody base.
Provides the hyper-realistic coconut rum accord, blending with lime and jasmine to create a photorealistic tropical cocktail effect.
2D Molecular Structure
SMILES: CCCC(C)(S)CO
Chemistry, Properties & Perfumer Guide
The Chemistry
A branched aliphatic mercapto alcohol with stereochemical complexity at the chiral center. Typically synthesized via nucleophilic addition of hydrogen sulfide to α,β-unsaturated carbonyl precursors. The racemic mixture is most common in perfumery, though enantiomers may show odor differences. Sulfur-containing compounds like this often have extremely low odor thresholds in the ppb range.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor Threshold | 0.0001 ppb in water |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.01-0.1% | Up to 0.3% | Powerful modifier – use sparingly |
| Functional Fragrance | 0.001-0.01% | Up to 0.05% | For tropical fruit shower gels |
Classic Accords
Tip: Balance the sulfur character with ionones or damascones to create more rounded tropical effects.
Alternatives & Comparisons
More wine-like than tropical, with less sulfur harshness. Better for grapefruit or sauvignon blanc accords.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted under IFRA standards. Classified as a sulfur compound requiring careful handling.
GHS Classification
RIFM Assessment
Under review by RIFM – preliminary data suggests safe use at current industry levels.
Sustainability
Synthetic production avoids agricultural land use and seasonal variability. Sulfur chemistry requires careful waste management but overall has lower environmental impact than tropical fruit extracts requiring extensive processing and refrigeration.
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References
- Brenna et al. (2002). Chiral sulfur-containing compounds in perfumery. Flavour and Fragrance Journal. DOI:10.1002/ffj.1078
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 258823-39-1Physical Properties
| Molecular Weight | 134.24 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.3🔬 PubChem |
| Boiling Point | 57 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.596💻 Calculated |
| SMILES | CCCC(C)(CO)S🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
Odor & Flavor
| Primary Descriptors | citrussweet• leffingwell |
| Functional Groups | alcoholthiol💻 RDKit |
| 2-Meracapto-2-methylpentan-1-ol has a highly odorous mercaptan aroma.📖 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: DTXSID00888264
Physical Properties
| Molecular Weight | 134.24 g/mol🔬 EPA CompTox |
| Density | 0.963 g/cm^3📊 OPERA |
| Boiling Point | 184.113 °C📊 OPERA |
| Melting Point | -13.252 °C📊 OPERA |
| Flash Point | 61.425 °C📊 OPERA |
| Refractive Index | 1.476 Dimensionless📊 OPERA |
| Molar Volume | 139.178 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.557 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.557 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.552 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.9 Log10 unitless📊 OPERA |
| Water Solubility | 0.08 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.192 mmHg📊 OPERA |
| Viscosity | 3.077 cP📊 OPERA |
| Surface Tension | 31.325 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 20.23 Ų💻 Computed |
| H-Bond Donors | 2 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 39.243 cm^3/mol📊 OPERA |
| Polarizability | 15.557 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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