Allyl octanoate (CAS 4230-97-1) — Sweet Top to middle Note Fragrance Ingredient
Allyl octanoate
CAS 4230-97-1
What Is Allyl octanoate?
Allyl octanoate is a synthetic ester used in food flavorings and some fruity fragrances. You’ll encounter it in pineapple-flavored products and tropical fruit perfumes. This ingredient matters because it creates authentic pineapple aromas without using natural extracts, making fragrances more consistent and affordable.
Safety Profile
USE WITH AWARENESSWhat Does Allyl octanoate Smell Like?
Allyl octanoate bursts with an intensely sweet, ripe pineapple character – think canned pineapple syrup with extra candied intensity. The top note is all tropical punch, with a slightly metallic edge that evolves into a creamy, coconut-like heart. As it dries down, it leaves a faint waxy-fruity trail reminiscent of pineapple gummy candies. The overall effect is synthetic but deliciously convincing, with more staying power than natural pineapple extracts.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the core pineapple accord in this Aventus-inspired fragrance, providing the bright, candied tropical fruit top note that lasts through the heart phase.
2D Molecular Structure
SMILES: CCCCCCCC(=O)OCC=C
Chemistry, Properties & Perfumer Guide
The Chemistry
Allyl octanoate is an ester formed from allyl alcohol and octanoic acid. Industrially produced via acid-catalyzed esterification, it’s a staple of artificial pineapple flavorings. The molecule features an allyl group that contributes to its reactivity and distinctive fruity character. While not found in nature, its odor profile closely mimics certain volatile compounds found in ripe pineapples.
Physical & Chemical Properties
| Boiling Point | 210 °C (estimated) |
|---|---|
| Density | 0.88 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Tropical fruit accords |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Cleaning products |
| Flavorings | 10-50 ppm | Up to 100 ppm | Artificial pineapple |
Classic Accords
Tip: Use with citrus top notes to prevent the pineapple accord from becoming overly candied.
Alternatives & Comparisons
For a fresher, less sweet pineapple effect with more juiciness and less waxiness.
When a more subtle, pear-like fruity note is needed with similar longevity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions. Listed as safe for use in fragrances.
GHS Classification
RIFM Assessment
RIFM evaluation confirms safe use at current industry levels.
Sustainability
As a synthetic material, allyl octanoate doesn’t depend on agricultural production. Its manufacture from petrochemical feedstocks raises carbon footprint concerns, but its high potency means relatively small quantities are needed. No known ecological toxicity issues at usage levels.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781439856333
- Leffingwell & Associates. (2003). Flavor-Base 2003. Flavor Database
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 4230-97-1Physical Properties
| Molecular Weight | 184.27 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.8🔬 PubChem |
| Boiling Point | 87 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.126💻 Calculated |
| SMILES | CCCCCCCC(=O)OCC=C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
Odor & Flavor
| Primary Descriptors | applebananafattyfruitypineapple• leffingwell |
| Functional Groups | esteretheralkene💻 RDKit |
| “Powerful fruity, slightly fatty Banana-Pineapple like odor with a somewhat oily-winey undertone.”📖 Arctander | |
| Allyl octanoate has a fruity odor and oily-winy undernote. It has a pineapple, banana, fatty, fruity taste.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Medium-sweet, fatty-fruity but not particularly pleasant flavor, unless tasted at the proper concentration (narrow limits of concentration). Quite natural Banana-Pineapple like in its overall character. Finds use in flavors as a modifier in imitation Pineapple, used in traces along with the Caproate”📖 Arctander |
Regulatory Status
| FEMA Number | FEMA 2037⚖️ FEMA GRAS |
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
| IOFI Classification | Artificial📖 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: DTXSID9063370
Physical Properties
| Molecular Weight | 184.279 g/mol🔬 EPA CompTox |
| Density | 0.876 g/cm^3🔬 EPA CTX |
| Boiling Point | 225.316 °C📊 OPERA |
| Melting Point | -51.287 °C📊 OPERA |
| Flash Point | 90.591 °C📊 OPERA |
| Refractive Index | 1.436 Dimensionless📊 OPERA |
| Molar Volume | 208.685 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.244 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.244 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.244 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.86 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.066 mmHg📊 OPERA |
| Viscosity | 1.779 cP📊 OPERA |
| Surface Tension | 27.928 dyn/cm📊 OPERA |
| Thermal Conductivity | 140.793 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 | 8 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 54.511 cm^3/mol📊 OPERA |
| Polarizability | 21.61 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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