Allyl trimethylhexanoate (CAS 68132-80-9) — Sweet Top to middle Note Fragrance Ingredient
Allyl trimethylhexanoate
CAS 68132-80-9
What Is Allyl trimethylhexanoate?
Allyl trimethylhexanoate is a synthetic fragrance ingredient used to add fruity, pineapple-like notes to perfumes and scented products. You’ll encounter it in tropical-inspired fragrances, air fresheners, and some fruity body care items. This ester matters because it provides a cost-effective, stable alternative to natural pineapple extracts, allowing perfumers to create consistent tropical accords without relying on seasonal plant materials.
Safety Profile
USE WITH AWARENESSWhat Does Allyl trimethylhexanoate Smell Like?
Allyl trimethylhexanoate bursts with a juicy, overripe pineapple character – think golden fruit flesh dripping with syrup. The top note has a slightly metallic edge like canned pineapple juice, which quickly mellows into a creamy tropical heart. As it dries down, it reveals a subtle green undertone reminiscent of pineapple leaves, with a faint coconut-like lactonic nuance that lingers close to the skin. The overall effect is intensely sweet but never cloying, making it perfect for tropical fruit cocktails in fragrance compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to amplify the natural pineapple note in the tropical accord, blending with lime and coconut to create a photorealistic Caribbean cocktail effect.
Forms the core pineapple note in this modern fruity fougère, providing longevity and diffusion that natural extracts couldn’t achieve.
2D Molecular Structure
SMILES: CCC(C)(C)CCCC(=O)OCC=C
Chemistry, Properties & Perfumer Guide
The Chemistry
Allyl trimethylhexanoate is a branched-chain ester synthesized through acid-catalyzed esterification of trimethylhexanoic acid with allyl alcohol. Its molecular structure features both allylic unsaturation and sterically hindered ester groups, contributing to its unique odor profile and stability. The trimethylhexanoate moiety prevents hydrolysis better than straight-chain esters, making it particularly useful in alkaline formulations like soaps and detergents where simpler esters might break down.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Approx. 210-215 °C (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% | Shower gels, shampoos |
Classic Accords
Tip: Use with citrus top notes to prevent the pineapple character from becoming too candied.
Alternatives & Comparisons
For a fresher, greener pineapple effect with less sweetness and better diffusion in the top note.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific restrictions under current IFRA standards (as of 2023).
GHS Classification
RIFM Assessment
RIFM has evaluated this material and found it safe for use at current industry levels.
Sustainability
As a synthetic material, allyl trimethylhexanoate offers consistent quality without agricultural land use. Its production from petrochemical feedstocks raises carbon footprint considerations, but its potency means relatively small quantities are needed in formulations compared to natural extracts.
Explore Allyl trimethylhexanoate
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References
- Bauer et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 68132-80-9Physical Properties
| Molecular Weight | 198.3 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.9🔬 PubChem |
| Boiling Point | 231 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0562 mmHg @ 25°C📊 OPERA |
| Flash Point | 97.1 °C🔬 EPA CompTox |
| Involatility Index | 0.0043💻 Calculated |
| log Kp (skin permeability) | -1.141💻 Calculated |
| SMILES | CCC(C)(C)CCCC(=O)OCC=C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.6 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | citrussweet• leffingwell |
| Functional Groups | esteretheralkene💻 RDKit |
| “Produced by direct csterification of Ally] Sweet and fruity odor without having alcohol with 2-Ethylcaproic acid under azeo- characteristics of any specific type of fruit. Somewhat woody-fruity, slightly nut-like, NOTE: the isomer, AIIY1 caprylate, is peach-kernel like flavor.”📖 Arctander | |
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: DTXSID501015053
Physical Properties
| Molecular Weight | 198.3 g/mol🔬 PubChem |
| Density | 0.88 g/cm^3📊 PubChem |
| Boiling Point | 231 °C📊 PubChem |
| Melting Point | -58 °C📊 PubChem |
| Flash Point | 97.1 °C📊 PubChem |
Partition & Solubility
| LogP (Octanol-Water) | 3.9 Log10 unitless🔬 PubChem |
| Water Solubility | 0 mol/L📊 PubChem |
Transport Properties
| Vapor Pressure | 0.056 mmHg📊 PubChem |
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 |
| Molar Refractivity | 59.08 cm^3/mol💻 Computed |
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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