Allyl heptanoate (CAS 142-19-8) — Sweet Top Note Fragrance Ingredient
Allyl heptanoate
CAS 142-19-8
What Is Allyl heptanoate?
Allyl heptanoate is a synthetic ester used in fruity and pineapple-like fragrance compositions. You’ll encounter it in tropical fruit-flavored products and some floral perfumes. This ingredient matters because it adds a juicy, fresh top note that enhances fruity accords without being overpowering.
Safety Profile
GENERALLY SAFEWhat Does Allyl heptanoate Smell Like?
Allyl heptanoate bursts with a bright, tropical fruitiness reminiscent of ripe pineapple and banana peel. The initial impression is intensely sweet and slightly green, like biting into an overripe melon. As it evolves, the fruity character softens into a waxy, pear-like heart with subtle floral undertones. The dry-down reveals a clean, slightly fatty note that blends well with other esters. Its volatility makes it perfect for creating fleeting tropical impressions in top notes.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to create the photorealistic pineapple opening that defines this fragrance, blending with ethyl maltol for sweetness.
Contributes to the fruity-blackcurrant accord in this masculine fragrance’s famous pineapple top note.
2D Molecular Structure
SMILES: CCCCCCC(=O)OCC=C
Chemistry, Properties & Perfumer Guide
The Chemistry
Allyl heptanoate belongs to the ester class, formed by esterification of heptanoic acid with allyl alcohol. As a synthetic material, it’s produced through acid-catalyzed reactions under controlled conditions. The molecule features a seven-carbon aliphatic chain esterified to an allyl group, giving it both fruity and slightly green olfactory characteristics. Its relatively simple structure makes it highly stable in formulations.
Physical & Chemical Properties
| Boiling Point | 198 °C (estimated) |
|---|---|
| Density | 0.865 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Fruity top note component |
| Functional Fragrance | 0.1-1% | Up to 3% | Tropical fruit effects |
Classic Accords
Tip: Use with citrus oils to brighten fruity compositions or with lactones for creamy tropical effects.
Alternatives & Comparisons
Similar pineapple character but with stronger green notes and higher volatility.
Less green, more wine-like fruity character without the allylic sharpness.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions (2023 amendment).
RIFM Assessment
Considered safe at current usage levels based on ester class data.
Sustainability
As a purely synthetic material, allyl heptanoate has minimal environmental impact from sourcing. Production uses standard petrochemical feedstocks with efficient processes. Being synthetic eliminates concerns about agricultural land use or seasonal variability.
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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: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 142-19-8Physical Properties
| Molecular Weight | 170.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.2🔬 PubChem |
| Boiling Point | 210 °C🔬 EPA CompTox |
| Flash Point | 79 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.467💻 Calculated |
| SMILES | CCCCCCC(=O)OCC=C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
Odor & Flavor
| Primary Descriptors | applebananafruitypineapplesweet• leffingwell |
| Functional Groups | esteretheralkene💻 RDKit |
| “Sweet-fruitly, somewhat pungent, vinous Banana-like odor.”📖 Arctander | |
| A liquid with characteristic wine odor and a slight banana note and banana-like flavor.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Heavy-vinous, Apricot-Brandy-Peach-Pine-apple-like flavor. More frequently used in flavors for imitation Apricot, Berry, Brandy, Peach, Pine-apple etc. In Europe occasionally for Goose-berry.”📖 Arctander |
Regulatory Status
| FEMA Number | FEMA 2031⚖️ 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: DTXSID3044754
Physical Properties
| Molecular Weight | 170.252 g/mol🔬 EPA CompTox |
| Density | 0.882 g/cm^3🔬 EPA CTX |
| Boiling Point | 207.8 °C🔬 EPA CTX |
| Melting Point | -52.442 °C📊 OPERA |
| Flash Point | 81.183 °C🔬 EPA CTX |
| Refractive Index | 1.432 Dimensionless📊 OPERA |
| Molar Volume | 192.179 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.97 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.638 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.638 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.01 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.152 mmHg📊 OPERA |
| Viscosity | 1.439 cP📊 OPERA |
| Surface Tension | 27.722 dyn/cm📊 OPERA |
| Thermal Conductivity | 140.433 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 | 49.878 cm^3/mol📊 OPERA |
| Polarizability | 19.773 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.
