Methyl hexanoate (CAS 106-70-7) — Sweet Top Note Fragrance Ingredient
Methyl hexanoate
CAS 106-70-7
What Is Methyl hexanoate?
Methyl hexanoate is a fruity ester commonly found in perfumes and food flavorings. You’ll recognize it in pineapple, strawberry, and apple fragrances. This versatile ingredient matters because it provides a juicy, fresh top note that enhances fruity compositions without overpowering other elements.
Safety Profile
GENERALLY SAFEWhat Does Methyl hexanoate Smell Like?
Methyl hexanoate bursts with a vibrant pineapple-strawberry fusion, like biting into sun-ripened fruit. The initial effervescence settles into a candied apple heart with faint herbal undertones. Over hours, it dries down to a soft, waxy fruitiness reminiscent of fruit peelings left in warm sunlight.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the primary pineapple accord, creating a photorealistic tropical fruit effect that lasts surprisingly well for a top note.
Contributes to the signature pineapple opening, blending with birch and patchouli for a modern fruity-woody structure.
2D Molecular Structure
SMILES: CCCCCC(=O)OC
Chemistry, Properties & Perfumer Guide
The Chemistry
Methyl hexanoate is a simple ester formed from methanol and hexanoic acid. Industrially produced via acid-catalyzed esterification, it’s a key component in many fruit flavor profiles. The molecule’s compact structure gives it high volatility and excellent diffusion properties.
Physical & Chemical Properties
| Boiling Point | 149-150 °C |
|---|---|
| Density | 0.885 g/cm³ |
| Refractive Index | 1.405 |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Fruity top note booster |
| Functional Fragrances | 0.5-2% | Up to 5% | Fruit flavor enhancer |
Classic Accords
Tip: Use with citrus oils to extend fruity top notes.
Alternatives & Comparisons
More intense fruity character with better longevity, used when a stronger pineapple effect is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions
RIFM Assessment
RIFM safety assessment confirms safe use at current levels.
Sustainability
Synthetically produced from renewable resources, with minimal environmental impact. Biodegradable under standard conditions.
Explore Methyl hexanoate
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References
- PubChem Methyl hexanoate CID 7821
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 106-70-7Physical Properties
| Molecular Weight | 130.18 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.5🔬 PubChem |
| Boiling Point | 150 °C🔬 EPA CompTox |
| Vapor Pressure | 1 mmHg @ 25°C📊 OPERA |
| Flash Point | 72.8 °C🔬 EPA CompTox |
| Involatility Index | 0.0945💻 Calculated |
| log Kp (skin permeability) | -1.719💻 Calculated |
| SMILES | CCCCCC(=O)OC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | appleetherealfruitypineapple• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “Powerful ethereal and diffusive, sweet odor of Pineapple-Apricot type. Poor tenacity.”📖 Arctander | |
| Methyl hexanoate has an ether-like odor reminiscent of pineapple.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Sweet-fruity, not very powerful, Pineapple-Apple-Apricot type taste. This ester is rarely used in perfumery, but it finds some application in flavor compositions, mainly in Strawberry and Pineapple flavor imitations. It may also enter in traces in an Apple flavor or the so-called "wine" flavor which”📖 Arctander |
Sensory Thresholds
| Odor Detection Threshold | 0.087 ppm📖 van Gemert |
Regulatory Status
| FEMA Number | FEMA 2708⚖️ 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: DTXSID0047616
Physical Properties
| Molecular Weight | 130.187 g/mol🔬 EPA CompTox |
| Density | 0.884 g/cm^3🔬 EPA CTX |
| Boiling Point | 149.8 °C🔬 EPA CTX |
| Melting Point | -71.011 °C🔬 EPA CTX |
| Flash Point | 50.533 °C🔬 EPA CTX |
| Refractive Index | 1.406 Dimensionless📊 OPERA |
| Molar Volume | 147.565 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.42 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.468 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.468 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.09 Log10 unitless📊 OPERA |
| Water Solubility | 0.011 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 3.932 mmHg🔬 EPA CTX |
| Viscosity | 0.797 cP📊 OPERA |
| Surface Tension | 25.981 dyn/cm📊 OPERA |
| Thermal Conductivity | 136.01 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 | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 36.254 cm^3/mol📊 OPERA |
| Polarizability | 14.372 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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