alpha-Methylbenzyl isobutyrate (CAS 7775-39-5) — Sweet Top to Middle Note Fragrance Ingredient
alpha-Methylbenzyl isobutyrate
CAS 7775-39-5
What Is alpha-Methylbenzyl isobutyrate?
alpha-Methylbenzyl isobutyrate is a synthetic fragrance ingredient used in perfumes and scented products. It provides a fruity, floral character with a sweet, rosy undertone. You’ll encounter it in fine fragrances, body care products, and home fragrances. This versatile material helps create complex floral bouquets and adds a touch of sophistication to fruity compositions. Its balanced profile makes it valuable for perfumers seeking to bridge floral and fruity accords seamlessly.
Safety Profile
GENERALLY SAFEWhat Does alpha-Methylbenzyl isobutyrate Smell Like?
alpha-Methylbenzyl isobutyrate opens with a burst of juicy pear and apple peel, like biting into a crisp Bartlett pear still warmed by the sun. This fruity intensity gradually softens into a heart of sugared rose petals and faint lily-of-the-valley, with a creamy undertone reminiscent of vanilla-scented lotion. The dry-down reveals a subtle woody-musky base that lingers close to the skin, leaving a clean, slightly powdery trail. Throughout its evolution, it maintains a radiant sweetness that never becomes cloying, making it ideal for modern floral-fruity compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to enhance the quince-jasmine accord, adding a crisp, dewy fruitiness that prevents the white florals from becoming too heavy.
Provides the initial juicy pear note that transitions into the gourmand heart, acting as a bridge between top and middle notes.
Contributes to the sparkling fruity top that defines this youthful floral, complementing the strawberry and violet leaf notes.
Used sparingly to add dimension to the citrus opening, providing a subtle fruity counterpoint to the sharp lemon accord.
Helps create the modern rose accord by adding a contemporary fruity lift to the traditional floral heart.
2D Molecular Structure
SMILES: CC(C)C(=O)OC(C)C1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
alpha-Methylbenzyl isobutyrate is an ester formed by the reaction of alpha-methylbenzyl alcohol with isobutyric acid. As a synthetic material, it’s produced through acid-catalyzed esterification under controlled conditions. The molecule features a chiral center at the benzylic carbon, with the (R)-enantiomer typically exhibiting a more intense fruity character. Its chemical structure combines aromatic and aliphatic components, giving it both fruity and floral olfactory properties. The isobutyrate ester group contributes to its moderate volatility and good stability in various formulation matrices.
Physical & Chemical Properties
| Boiling Point | ~230 °C (estimated) |
|---|---|
| Density | ~1.0 g/cm³ (estimated) |
| Vapor Pressure | Low (estimated) |
| Solubility | Soluble in alcohol, oils; insoluble in water |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | 0.5-10% | Fruity-floral modifier |
| Body Care | 0.5-3% | 0.1-5% | Adds sophistication to fruity notes |
| Home Fragrance | 0.2-1% | 0.1-3% | Used in floral-fruity diffuser blends |
| Functional Products | 0.1-0.5% | 0.05-1% | Masking agent with pleasant character |
Classic Accords
Tip: Use with hedione to extend the floral character and prevent the fruity top from fading too quickly.
Alternatives & Comparisons
More floral and less fruity, better for rose-heavy compositions where a honeyed character is desired.
Brighter and more jasmine-like, suitable when a cleaner floral effect is needed without fruity undertones.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted under current IFRA standards (as of 49th Amendment).
RIFM Assessment
Considered safe for use in fragrances based on RIFM’s evaluation of analogous esters.
Sustainability
As a synthetic material, alpha-Methylbenzyl isobutyrate has minimal environmental impact in production. It doesn’t require agricultural land or natural resources, and its synthesis can be optimized for atom efficiency. Being produced in controlled industrial settings allows for consistent quality and reduces batch-to-batch variation compared to natural materials.
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References
- Arctander, S. (1969). Perfume and Flavor Chemicals. Montclair, NJ.
- Bauer, K. et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID50864119
Physical Properties
| Molecular Weight | 192.258 g/mol🔬 EPA CompTox |
| Density | 0.998 g/cm^3📊 OPERA |
| Boiling Point | 244.923 °C📊 OPERA |
| Melting Point | 23.814 °C📊 OPERA |
| Flash Point | 93.477 °C📊 OPERA |
| Refractive Index | 1.493 Dimensionless📊 OPERA |
| Molar Volume | 192.885 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.507 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.507 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.507 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.73 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.019 mmHg📊 OPERA |
| Viscosity | 5.482 cP📊 OPERA |
| Surface Tension | 33.351 dyn/cm📊 OPERA |
| Thermal Conductivity | 131.053 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 | 1 count💻 Computed |
| Molar Refractivity | 56.07 cm^3/mol📊 OPERA |
| Polarizability | 22.228 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.
