3-Methyl-2-butenyl salicylate (CAS 68555-58-8) — Green Heart to top Note Fragrance Ingredient
3-Methyl-2-butenyl salicylate
CAS 68555-58-8
What Is 3-Methyl-2-butenyl salicylate?
3-Methyl-2-butenyl salicylate is a synthetic fragrance ingredient used in perfumes and body care products to add a fresh, floral-green character. It’s commonly found in shampoos, soaps, and fine fragrances. This molecule helps create natural-smelling floral bouquets with a crisp green edge, making scents feel more vibrant and alive in personal care formulations.
Safety Profile
GENERALLY SAFEWhat Does 3-Methyl-2-butenyl salicylate Smell Like?
3-Methyl-2-butenyl salicylate opens with a bright, dewy greenness reminiscent of crushed tomato leaves, quickly revealing a delicate floral heart that suggests lily-of-the-valley without overt sweetness. The salicylate backbone provides a clean, almost soapy freshness that prevents the green notes from becoming too vegetal. As it dries down, it maintains remarkable tenacity for a green-floral material, leaving a subtle mossy trail that blends beautifully with woody bases. Perfect for adding naturalistic green accents to floral compositions without overwhelming delicate blossoms.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to create the crisp ‘just-plucked’ green tea leaf impression, blending with citrus top notes to achieve remarkable freshness while avoiding harshness.
Contributes to the wet-green accord that defines this monsoonal garden, pairing with ginger to simulate rain-drenched vegetation without earthy heaviness.
2D Molecular Structure
SMILES: CC(C)=COC(=O)C1=C(O)C=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Methyl-2-butenyl salicylate belongs to the ester class, specifically a salicylate ester of 3-methyl-2-buten-1-ol (prenol). While not found in nature, its structure mimics certain green-floral compounds found in galbanum and violet leaf. Industrial synthesis typically involves esterification of salicylic acid with prenol under acidic conditions. The branched isoprenoid chain provides excellent volatility control, making it more tenacious than simple alkyl salicylates while maintaining good diffusion.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor Threshold | 0.01 ppm in water |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-3% | Up to 5% | Green-floral modifier |
| Functional Products | 0.1-0.8% | Up to 1.2% | Freshness booster |
Classic Accords
Tip: Use to ‘lift’ heavy florals like tuberose by adding vertical green structure without changing their core character.
Alternatives & Comparisons
Similar green character but with slightly more floral sweetness and less sharpness, useful when a softer effect is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under current IFRA standards (as of 51st Amendment).
RIFM Assessment
Considered safe for current fragrance use levels based on RIFM’s 2020 evaluation of structurally similar salicylates.
Sustainability
As a synthetic material, production avoids agricultural land use. Manufacturing typically employs green chemistry principles with high atom economy in the esterification process. No known environmental persistence or bioaccumulation concerns at usage levels.
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References
- Brenna et al. (2012). Green fragrance ingredients: Structure-odor relationships. Flavour and Fragrance Journal. DOI:10.1002/ffj.2105
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 68555-58-8Physical Properties
| Molecular Weight | 206.24 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.2🔬 PubChem |
| Boiling Point | 215.7 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0075 mmHg @ 25°C📊 OPERA |
| Flash Point | 142.5 °C🔬 EPA CompTox |
| Involatility Index | 0.0006💻 Calculated |
| log Kp (skin permeability) | -1.686💻 Calculated |
| SMILES | CC(=CCOC(=O)C1=CC=CC=C1O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 4.1 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralherbalsweetwoody• leffingwell |
| Functional Groups | esterphenoletheralkenearomatic💻 RDKit |
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: DTXSID0052415
Physical Properties
| Molecular Weight | 192.214 g/mol🔬 EPA CompTox |
| Density | 1.087 g/cm^3🔬 EPA CTX |
| Boiling Point | 215.7 °C🔬 EPA CTX |
| Melting Point | -80 °C🔬 EPA CTX |
| Flash Point | 142.5 °C🔬 EPA CTX |
| Refractive Index | 1.55 Dimensionless📊 OPERA |
| Molar Volume | 168.692 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.49 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.214 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.136 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.46 Log10 unitless📊 OPERA |
| Water Solubility | 0.003 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.008 mmHg🔬 EPA CTX |
| Viscosity | 12.535 cP📊 OPERA |
| Surface Tension | 39.831 dyn/cm📊 OPERA |
| Thermal Conductivity | 140.998 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 46.53 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 53.707 cm^3/mol📊 OPERA |
| Polarizability | 21.291 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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