Ethyl hexanoate (CAS 123-66-0) — Sweet Top Note Fragrance Ingredient
Ethyl hexanoate
CAS 123-66-0
What Is Ethyl hexanoate?
Ethyl hexanoate is a fruity ester commonly found in perfumes and food flavorings. You’ll recognize it as the sweet, pineapple-like note in many tropical fragrances and candies. This ingredient matters because it creates instant recognizability in fruity compositions, adding a juicy, fresh quality that makes scents feel more vibrant and appetizing.
Safety Profile
GENERALLY SAFEWhat Does Ethyl hexanoate Smell Like?
Ethyl hexanoate bursts open with an electric pineapple sweetness, like biting into perfectly ripe golden fruit. The top note has a slightly green, almost rum-like undertone that evolves into a creamy, tropical heart reminiscent of coconut milk and banana. As it dries down, it leaves a soft fruity trail with hints of apple peel and melon rind. The overall effect is intensely juicy but never cloying, with a sparkling quality that lifts entire compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Provides the signature pineapple-coconut cocktail effect in this tropical aquatic, blending seamlessly with lime and rum notes to create a beachside piña colada illusion.
Used sparingly to amplify the blackcurrant and bergamot top notes, adding a fruity sparkle that contrasts with the smoky birch base.
Forms the core of this pineapple-forward fragrance, boosted with ethyl maltol to create a candied, almost gourmand tropical effect.
2D Molecular Structure
SMILES: CCCCCC(=O)OCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Ethyl hexanoate belongs to the ester class, formed through esterification of hexanoic acid with ethanol. Industrially produced via acid-catalyzed reactions, it’s a workhorse molecule in both flavor and fragrance industries. The simple branched structure gives it excellent volatility and diffusion properties. While naturally occurring in many fruits, commercial production is almost exclusively synthetic due to cost efficiency and purity requirements.
Physical & Chemical Properties
| Boiling Point | 167 °C |
|---|---|
| Density | 0.873 g/cm³ |
| Refractive Index | 1.407-1.409 |
| Flash Point | 49 °C |
| Vapor Pressure | 1.6 mmHg at 25°C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-3% | Up to 5% | Tropical fruit accords |
| Functional Fragrance | 0.1-1% | Up to 2% | Shampoos, body washes |
| Flavoring | 10-50 ppm | Up to 100 ppm | Candies, beverages |
Classic Accords
Tip: Use in trace amounts with citrus oils to prevent separation in alcoholic bases.
Alternatives & Comparisons
More apple-like with higher volatility, useful when needing faster evaporation and less tropical character.
Pineapple note with more pungency and tenacity, better for long-lasting tropical effects in bases.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under IFRA standards.
RIFM Assessment
Evaluated as safe for current use levels in fragrance applications (RIFM, 2015).
Sustainability
Synthetic production from petrochemical feedstocks raises minimal ecological concerns due to efficient processes. The molecule biodegrades readily (OECD 301D >60% in 28 days). No known issues with sustainable sourcing since it’s not derived from agricultural materials.
Explore Ethyl hexanoate
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781420090867
- Arctander, S. (1969). Perfume and Flavor Chemicals. OCLC 489900715
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 123-66-0Physical Properties
| Molecular Weight | 144.21 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.4🔬 PubChem |
| Boiling Point | 166 °C🔬 EPA CompTox |
| Vapor Pressure | 1.56 mmHg @ 25°C📊 OPERA |
| Flash Point | 44.5 °C🔬 EPA CompTox |
| Involatility Index | 0.14💻 Calculated |
| log Kp (skin permeability) | -1.876💻 Calculated |
| SMILES | CCCCCC(=O)OCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | bananafruitypearpineapplestrawberrytropical• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “Powerful, diffusive, fruity-winey odor, suggestive of Apple, Banana, Pineapple, with a slightly floral undertone.”📖 Arctander | |
| Ethyl hexanoate has a powerful, fruity odor with a pineapple-banana note. It has been also reported to have a winy odor.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Traces of free Caproic acid will, naturally, greatly disturb the odor/flavor of this ester. The ester is widely used in flavor compositions for imitation Apple, Pear, Banana, Cognac, Brandy, Grape, Pineapple, Strawberry, etc. Its comparatively powerful effect in flavors puts the limit of concentrati”📖 Arctander |
Sensory Thresholds
| Odor Detection Threshold | 0.2061 ppm (n=33)📖 van Gemert |
Regulatory Status
| FEMA Number | FEMA 2439⚖️ FEMA GRAS |
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
| IOFI Classification | Nature Identical📖 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: DTXSID3021980
Physical Properties
| Molecular Weight | 144.214 g/mol🔬 EPA CompTox |
| Density | 0.87 g/cm^3🔬 EPA CTX |
| Boiling Point | 167.325 °C🔬 EPA CTX |
| Melting Point | -67.311 °C🔬 EPA CTX |
| Flash Point | 49.92 °C🔬 EPA CTX |
| Refractive Index | 1.413 Dimensionless📊 OPERA |
| Molar Volume | 164.072 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.96 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.731 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.731 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.58 Log10 unitless📊 OPERA |
| Water Solubility | 0.005 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0.001 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 1.997 mmHg🔬 EPA CTX |
| Viscosity | 0.979 cP📊 OPERA |
| Surface Tension | 26.442 dyn/cm📊 OPERA |
| Thermal Conductivity | 137.082 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 | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 40.887 cm^3/mol📊 OPERA |
| Polarizability | 16.209 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.
