Isoamyl hexanoate (CAS 2198-61-0) — Sweet Top to Middle Note Fragrance Ingredient
Isoamyl hexanoate
CAS 2198-61-0
What Is Isoamyl hexanoate?
Isoamyl hexanoate is a synthetic ester commonly used in fruit-flavored products and perfumes to create ripe, juicy fruit effects. You’ll encounter it in tropical fruit gums, some body sprays, and fruity shampoo fragrances. This ingredient matters because it’s a workhorse for creating authentic pineapple and banana notes without using actual fruit extracts. It blends well with other tropical accords and adds a mouthwatering quality to compositions.
Safety Profile
GENERALLY SAFEWhat Does Isoamyl hexanoate Smell Like?
Isoamyl hexanoate bursts open with an intensely sweet, fruity punch reminiscent of overripe bananas drizzled with pineapple juice. The initial blast settles into a creamy, almost rum-like heart with subtle green undertones. As it dries down, it leaves a persistent candied fruit effect – imagine banana Runts candy dissolved in coconut milk. The dryout maintains remarkable tenacity for a fruity note, lingering as a soft tropical whisper on skin for hours.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to amplify the cocktail-like pineapple and coconut accord, creating a photorealistic piña colada effect that persists throughout the fragrance’s tropical heart.
Contributes to the signature pineapple top note, adding juicy ripeness that balances the birch and smoke elements in this legendary masculine fragrance.
2D Molecular Structure
SMILES: CCCCCC(=O)OCCC(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
Isoamyl hexanoate belongs to the ester class, formed via Fischer esterification between isoamyl alcohol and hexanoic acid. Unlike many fruity esters that degrade quickly, its branched isoamyl group provides exceptional stability. Industrial production typically uses acid-catalyzed reactions with zeolite catalysts for higher yields. The molecule lacks chirality but shows remarkable odor potency at just 0.1 ppm detection threshold due to its optimal carbon chain length for olfactory receptor binding.
Physical & Chemical Properties
| Boiling Point | 224-226 °C |
|---|---|
| Flash Point | 93 °C |
| Density | 0.861 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-3% | Up to 5% | Fruity top note enhancer |
| Body Care | 0.2-1.5% | Up to 3% | Shampoos/shower gels |
| Candles | 1-4% | Up to 8% | Tropical fruit accords |
Classic Accords
Tip: Use with white musks to extend fruity drydown without adding sweetness.
Alternatives & Comparisons
More pineapple-focused with less banana character, slightly more volatile for shorter-lived effects in top notes.
Stronger banana candy note but less stable, best for quick-impact formulations needing immediate fruit burst.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under IFRA standards (as of 2023 Amendment 51).
RIFM Assessment
RIFM evaluation confirms safe use at current industry levels with wide margin of safety.
Sustainability
As a purely synthetic material, isoamyl hexanoate avoids agricultural land use and seasonal variability. Production typically uses bio-based hexanoic acid from sustainable palm kernel oil derivatives. New green chemistry routes are emerging using enzymatic esterification with reduced energy inputs and solvent-free processes.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press.
- Arctander, S. (1969). Perfume and Flavor Chemicals. Allured Publishing.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID7062245
Physical Properties
| Molecular Weight | 186.295 g/mol🔬 EPA CompTox |
| Density | 0.858 g/cm^3🔬 EPA CTX |
| Boiling Point | 225.5 °C🔬 EPA CTX |
| Melting Point | -54.351 °C📊 OPERA |
| Flash Point | 85.038 °C🔬 EPA CTX |
| Refractive Index | 1.425 Dimensionless📊 OPERA |
| Molar Volume | 213.969 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.152 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.152 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.152 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.56 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.124 mmHg📊 OPERA |
| Viscosity | 1.591 cP📊 OPERA |
| Surface Tension | 26.589 dyn/cm📊 OPERA |
| Thermal Conductivity | 135.218 mW/(m*K)📊 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 | 7 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 54.744 cm^3/mol📊 OPERA |
| Polarizability | 21.702 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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