3-Mercapto-3-methyl-1-butanol (CAS 34300-94-2) — Sweet Top Note Fragrance Ingredient
3-Mercapto-3-methyl-1-butanol
CAS 34300-94-2
What Is 3-Mercapto-3-methyl-1-butanol?
3-Mercapto-3-methyl-1-butanol is a synthetic fragrance ingredient used in perfumes and personal care products. It’s valued for its powerful, meaty, and tropical fruit-like aroma. This compound is crucial for creating realistic fruit accords, especially in modern fragrances where a juicy, exotic character is desired.
Safety Profile
USE WITH AWARENESSWhat Does 3-Mercapto-3-methyl-1-butanol Smell Like?
3-Mercapto-3-methyl-1-butanol delivers an intense, meaty, and sulfurous top note that quickly evolves into a tropical fruit basket – think ripe passionfruit, guava, and mango with a juicy, almost overripe character. The dry-down reveals a subtle green, slightly woody undertone. This molecule is powerful, so it’s used in trace amounts to add a mouthwatering, exotic fruitiness to fragrances.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the radiant berry and lychee notes, adding a juicy, tropical dimension to the fragrance’s fruity-floral heart.
Provides a hyper-realistic cherry note, contributing to the fragrance’s luscious, almost edible fruit character.
Used in trace amounts to amplify the saffron and jasmine notes, adding a subtle fruity nuance to this amber woody fragrance.
2D Molecular Structure
SMILES: CC(C)(S)CCO
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Mercapto-3-methyl-1-butanol is a sulfur-containing alcohol. The presence of both thiol (-SH) and hydroxyl (-OH) groups makes it highly reactive and potent. It’s synthesized through the addition of hydrogen sulfide to isoprene derivatives. The molecule’s compact structure and sulfur content contribute to its low odor threshold and powerful organoleptic properties.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Approx. 200 °C |
| Density | Approx. 0.95 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.01-0.1% | Up to 0.5% | Used in trace amounts for fruity effects |
| Functional Fragrance | 0.001-0.01% | Up to 0.05% | For tropical fruit shampoo/body wash |
| Flavor | ppm levels | 1-10 ppm | For tropical fruit flavors |
Classic Accords
Tip: Always pre-dilute to 1% or lower before use due to its potency.
Alternatives & Comparisons
Less meaty, more grapefruit-like character. Better for citrus and tropical accords.
Similar profile but with more blackcurrant character. Useful for berry accords.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA, but recommended for use at low levels due to potency.
EU Allergen Declaration
Not currently listed as an EU allergen.
GHS Classification
RIFM Assessment
RIFM has evaluated this material and recommends use at low levels in fragrance compositions.
Sustainability
As a synthetic material, 3-Mercapto-3-methyl-1-butanol has minimal environmental impact in terms of sourcing. Its extreme potency means very small quantities are needed, reducing overall environmental footprint. Production processes are optimized to minimize waste and energy use.
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References
- Brenna et al. (2002). Thiols in flavour chemistry. Flavour and Fragrance Journal. DOI: 10.1002/ffj.1072
- Starkenmann et al. (2008). Olfactory perception of cysteine-S-conjugates. Journal of Agricultural and Food Chemistry. DOI: 10.1021/jf073105y
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 34300-94-2Physical Properties
| Molecular Weight | 120.22 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 0.8🔬 PubChem |
| Boiling Point | 186 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.865💻 Calculated |
| SMILES | CC(C)(CCO)S🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
Odor & Flavor
| Primary Descriptors | grapefruitonionsulfurous• leffingwell |
| Functional Groups | alcoholthiol💻 RDKit |
Sensory Thresholds
| Odor Detection Threshold | 0.0036 ppm (n=3)📖 van Gemert |
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: DTXSID50187870
Physical Properties
| Molecular Weight | 120.21 g/mol🔬 EPA CompTox |
| Density | 0.989 g/cm^3🔬 EPA CTX |
| Boiling Point | 178.023 °C📊 OPERA |
| Melting Point | -7.114 °C📊 OPERA |
| Flash Point | 61.585 °C📊 OPERA |
| Refractive Index | 1.476 Dimensionless📊 OPERA |
| Molar Volume | 122.671 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.461 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.461 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.461 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.45 Log10 unitless📊 OPERA |
| Water Solubility | 0.211 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.296 mmHg📊 OPERA |
| Viscosity | 2.643 cP📊 OPERA |
| Surface Tension | 30.924 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 34.61 cm^3/mol📊 OPERA |
| Polarizability | 13.721 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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