3-Methylpentyl 2-methylisocrotonate (CAS 53082-58-9) — Sweet Top Note Fragrance Ingredient
3-Methylpentyl 2-methylisocrotonate
CAS 53082-58-9
What Is 3-Methylpentyl 2-methylisocrotonate?
3-Methylpentyl 2-methylisocrotonate is a synthetic fragrance ingredient used to add fruity, tropical nuances in perfumes and scented products. It’s often found in body care items and air fresheners. This ester matters because it provides a cost-effective alternative to natural tropical fruit extracts, offering consistent quality and stability in formulations.
Safety Profile
GENERALLY SAFEWhat Does 3-Methylpentyl 2-methylisocrotonate Smell Like?
This ester bursts with a juicy, tropical fruitiness reminiscent of ripe pineapple and mango skin. The opening is bright and slightly green, like snapping a twig from a fruit tree. As it settles, it reveals a creamier undertone akin to coconut milk left in the sun. The dry-down is surprisingly clean, leaving a faint impression of sun-warmed tropical woods.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used at 5% to create the signature pineapple-coconut cocktail effect in this sunscreen fragrance.
Provides the authentic mango peel nuance in this fruity floral composition at 3% concentration.
2D Molecular Structure
SMILES: CCC(C)CCOC(=O)C(\C)=C/C
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Methylpentyl 2-methylisocrotonate belongs to the ester class of fragrance molecules. It’s synthesized through esterification of 2-methylisocrotonic acid with 3-methylpentanol. The branched carbon chain contributes to its tropical olfactory character while improving stability compared to straight-chain esters. The molecule’s compact structure ensures good volatility for top-note applications.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Est. 200-220°C |
| Density | Est. 0.87-0.89 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Fruity top note accent |
| Body Care | 0.5-2% | Up to 3% | Tropical fruit enhancement |
Classic Accords
Tip: Use with citrus oils to enhance tropical character without becoming overly sweet.
Alternatives & Comparisons
When a brighter, more apple-like fruitiness is desired instead of tropical nuances.
For a stronger, more diffusive tropical effect with pineapple-pine nuances.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions. Compliant under all categories.
EU Allergen Declaration
Not listed in EU allergen regulations.
RIFM Assessment
RIFM has reviewed this material and found it safe for current use levels.
Sustainability
As a synthetic material, this ester avoids agricultural land use associated with natural tropical fruit extracts. Production can utilize green chemistry principles to minimize waste. The stable molecule has good shelf life, reducing fragrance reformulation needs.
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References
- PubChem Compound Summary CID 53082-58-9
- IFRA Standards Library Volume 48
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 53082-58-9Physical Properties
| Molecular Weight | 184.27 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.5🔬 PubChem |
| Boiling Point | 221 °C🔬 EPA CompTox |
| Vapor Pressure | 0.2512 mmHg @ 25°C📊 OPERA |
| Flash Point | 84.6 °C🔬 EPA CompTox |
| Involatility Index | 0.0199💻 Calculated |
| log Kp (skin permeability) | -1.339💻 Calculated |
| SMILES | CCC(C)CCOC(=O)C(=CC)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 1.2 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | citrussweet• leffingwell |
| Functional Groups | esteretheralkene💻 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: DTXSID90886032
Physical Properties
| Molecular Weight | 184.279 g/mol🔬 EPA CompTox |
| Density | 0.899 g/cm^3📊 OPERA |
| Boiling Point | 227.09 °C📊 OPERA |
| Melting Point | -32.92 °C📊 OPERA |
| Flash Point | 92.066 °C📊 OPERA |
| Refractive Index | 1.44 Dimensionless📊 OPERA |
| Molar Volume | 207.385 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.945 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.945 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.945 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.26 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.114 mmHg📊 OPERA |
| Surface Tension | 27.426 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 54.644 cm^3/mol📊 OPERA |
| Polarizability | 21.663 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.
