Methylallyl isobutyrate (CAS 816-73-9) — Sweet Top Note Fragrance Ingredient
Methylallyl isobutyrate
CAS 816-73-9
What Is Methylallyl isobutyrate?
Methylallyl isobutyrate is a synthetic fruity-ester fragrance ingredient used in perfumery. It’s found in tropical fruit flavors and some floral fragrances. This molecule adds a bright, juicy top note reminiscent of pineapple and strawberry. Its high volatility makes it perfect for creating immediate impact in fragrances before evaporating.
Safety Profile
GENERALLY SAFEWhat Does Methylallyl isobutyrate Smell Like?
Methylallyl isobutyrate bursts with an intensely sweet, tropical fruit character – think overripe pineapple dripping with juice, crossed with wild strawberries. The opening is almost candied in its sweetness, with a slight green apple tartness keeping it from being cloying. As it evolves, the fruity intensity softens into a more rounded berry-like quality, leaving a faintly floral, pear-like impression in the drydown. The effect is like biting into perfectly ripe fruit, with just enough acidity to make your mouth water.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used sparingly in Angel to enhance the fruity facets of the patchouli-chocolate accord, adding a juicy counterpoint to the gourmand base.
Contributes to the crisp apple top note, blending with citrus to create the fragrance’s signature fresh-fruity opening.
2D Molecular Structure
SMILES: CC(C)C(=O)OCC(C)=C
Chemistry, Properties & Perfumer Guide
The Chemistry
Methylallyl isobutyrate is an ester formed from isobutyric acid and methylallyl alcohol. As a synthetic material, it’s typically produced via acid-catalyzed esterification. The molecule features an unsaturated allylic group that contributes to its high volatility and distinctive fruity character. Its compact structure allows for excellent diffusion and makes it particularly useful in modern fruity-floral compositions where bright top notes are desired.
Physical & Chemical Properties
| Boiling Point | ~150-160 °C (estimated) |
|---|---|
| Molecular Weight | 142.2 g/mol |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | For fruity top notes |
| Functional Fragrance | 0.1-0.5% | Up to 1% | In shampoos, soaps |
Classic Accords
Tip: Use with citrus oils to prevent the fruitiness from becoming too candied.
Alternatives & Comparisons
Offers a more pineapple-like character with better longevity, useful when a stronger tropical effect is desired.
Provides a greener, more natural apple-like fruitiness when a less sweet profile is needed.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted by IFRA standards.
RIFM Assessment
Not currently evaluated by RIFM but considered safe at typical usage levels.
Sustainability
As a synthetic material, methylallyl isobutyrate has minimal environmental impact in production. Its synthesis from petrochemical feedstocks is energy efficient with high yields. Being completely synthetic, it doesn’t contribute to overharvesting of natural resources.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 816-73-9Physical Properties
| Molecular Weight | 142.2 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.4🔬 PubChem |
| Boiling Point | 162 °C🔬 EPA CompTox |
| Vapor Pressure | 3.6308 mmHg @ 25°C📊 OPERA |
| Flash Point | 59.9 °C🔬 EPA CompTox |
| Involatility Index | 0.3282💻 Calculated |
| log Kp (skin permeability) | -1.863💻 Calculated |
| SMILES | CC(C)C(=O)OCC(=C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | etherealfreshfruitypineapplesharpsweet• leffingwell |
| Functional Groups | esteretheralkene💻 RDKit |
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: DTXSID1061158
Physical Properties
| Molecular Weight | 142.198 g/mol🔬 EPA CompTox |
| Density | 0.888 g/cm^3📊 OPERA |
| Boiling Point | 159.405 °C📊 OPERA |
| Melting Point | -58.948 °C📊 OPERA |
| Flash Point | 50.639 °C📊 OPERA |
| Refractive Index | 1.421 Dimensionless📊 OPERA |
| Molar Volume | 159.343 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.516 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.516 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.516 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 3.73 Log10 unitless📊 OPERA |
| Water Solubility | 0.019 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 3.397 mmHg📊 OPERA |
| Viscosity | 0.831 cP📊 OPERA |
| Surface Tension | 26.022 dyn/cm📊 OPERA |
| Thermal Conductivity | 129.666 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 | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 40.413 cm^3/mol📊 OPERA |
| Polarizability | 16.021 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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