Allyl hexanoate (CAS 123-68-2) — Fruity Top Note Fragrance Ingredient
Allyl hexanoate
CAS 123-68-2
What Is Allyl hexanoate?
Allyl hexanoate is a synthetic fragrance ingredient that creates a strong, fruity aroma reminiscent of pineapple. You’ll encounter it in tropical fruit-flavored candies, air fresheners, and some fruity perfumes. This molecule matters because it’s a cost-effective way to add authentic pineapple notes without using natural extracts, which can be inconsistent and expensive.
Safety Profile
GENERALLY SAFEWhat Does Allyl hexanoate Smell Like?
Allyl hexanoate bursts open with an intense, candy-like pineapple explosion – think Juicy Fruit gum meets fresh-cut tropical fruit. The top note has a slightly green, almost fizzy quality that evolves into a sweeter, creamier pineapple heart. Unlike natural pineapple extracts that fade quickly, this synthetic maintains its character for hours, drying down to a pleasant fruity musk with a subtle coconut-like nuance. When overdosed, it can smell artificial and waxy, but at proper levels it’s remarkably true to nature.
Scent Profile
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used alongside lime and coconut to create the photorealistic pineapple cocktail effect in this tropical masterpiece. The synthetic purity cuts through salty marine notes without turning syrupy.
Provides the sparkling pineapple top that made this fragrance legendary. Blends seamlessly with blackcurrant and birch for a fruity-chypre effect.
Showcases allyl hexanoate as the star player, amplified with citrus and amber to create an ultra-realistic pineapple that lasts far longer than natural extracts.
2D Molecular Structure
SMILES: CCCCCC(=O)OCC=C
Chemistry, Properties & Perfumer Guide
The Chemistry
Allyl hexanoate is an ester formed from allyl alcohol and hexanoic acid. As a synthetic molecule, it doesn’t occur in nature but mimics the ester profile found in pineapple. Industrial production typically involves acid-catalyzed esterification. The allyl group provides reactivity that influences both scent character and stability – this ester is more volatile than similar saturated esters, contributing to its bright top note character. Unlike chiral natural compounds, synthetic allyl hexanoate is racemic, which contributes to its consistent performance across batches.
Physical & Chemical Properties
| Appearance | Colorless liquid |
|---|---|
| Boiling Point | 185-187 °C |
| Density | 0.887 g/cm³ |
| Refractive Index | 1.422 |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Use sparingly – extremely potent |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Air fresheners, detergents |
| Flavor | 10-50 ppm | Up to 100 ppm | Candies, beverages |
Classic Accords
Tip: Counteract potential waxiness by pairing with 10% cis-3-hexenol for a fresher fruit effect.
Alternatives & Comparisons
Less intense pineapple character with more generic fruity notes. Better for subtle fruit blends where allyl hexanoate would dominate.
More natural-smelling but ten times more expensive. Use when cost isn’t a factor and extreme realism is needed.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. IFRA, REACH, EU Cosmetics Regulation standards update periodically. Consult current IFRA Standards Library before formulating. Not legal or regulatory advice.
IFRA Status
No restrictions under IFRA 51st Amendment. Classified as a general fragrance material with no specific limits.
RIFM Assessment
RIFM evaluation confirms safe use at current industry levels. No sensitization concerns identified in clinical studies.
Sustainability
As a purely synthetic material, allyl hexanoate has consistent quality and doesn’t depend on agricultural production. The petrochemical feedstock raises some environmental concerns, but its extreme potency means very small quantities are needed compared to natural extracts. Production waste is minimal due to efficient synthesis methods.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781420090869
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Mar 2026.
Report a data errorIngredient Data Sheet
CAS 123-68-2Physical Properties
| Molecular Weight | 156.22 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.7🔬 PubChem |
| Boiling Point | 185 °C🔬 EPA CompTox |
| Vapor Pressure | 2.0177 mmHg @ 25°C📊 OPERA |
| Flash Point | 63 °C🔬 EPA CompTox |
| Involatility Index | 0.174💻 Calculated |
| log Kp (skin permeability) | -1.736💻 Calculated |
| SMILES | CCCCCC(=O)OCC=C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | fattyfruitypineapple• leffingwell |
| Functional Groups | esteretheralkene💻 RDKit |
| “Slightly pungent, fatty-fruity odor reminiscent of Pineapple, Rum, Arak, remotely of Peach. Less ethereal, but more natural Pineapple-like than Methyl caproate.”📖 Arctander | |
| A colorless liquid with fruity sweet, pineapple-like taste and fruit-like aroma (pineapple).📖 Fenaroli | |
Flavor Notes (Arctander)
| “Almost insoluble in water, miscible with alcohol, essential oils and perfume and flavor chemicals. Fruity-fatty and vinous-sweet, Pineapple-like taste. Aqueous solutions of about 20 to 50 ppm should not show a pungent taste. Originally a flavor material, it has found extensive use in Apple, Apricot,”📖 Arctander |
Sensory Thresholds
| Odor Detection Threshold | 0.4642 ppm (n=3)📖 van Gemert |
Regulatory Status
| FEMA Number | FEMA 2032⚖️ 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: DTXSID1047653
Physical Properties
| Molecular Weight | 156.225 g/mol🔬 EPA CompTox |
| Density | 0.885 g/cm^3🔬 EPA CTX |
| Boiling Point | 185.76 °C🔬 EPA CTX |
| Melting Point | -60.317 °C📊 OPERA |
| Flash Point | 64.5 °C🔬 EPA CTX |
| Refractive Index | 1.429 Dimensionless📊 OPERA |
| Molar Volume | 175.672 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.191 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.142 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.142 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.32 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 1.316 mmHg🔬 EPA CTX |
| Viscosity | 1.123 cP📊 OPERA |
| Surface Tension | 27.122 dyn/cm📊 OPERA |
| Thermal Conductivity | 139.927 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 | 6 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 45.245 cm^3/mol📊 OPERA |
| Polarizability | 17.936 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.
