4-Methylbenzyl acetate (CAS 2216-45-7) — Floral Top to Middle Note Fragrance Ingredient
4-Methylbenzyl acetate
CAS 2216-45-7
What Is 4-Methylbenzyl acetate?
4-Methylbenzyl acetate is a synthetic fragrance ingredient commonly found in perfumes, soaps, and household products. It contributes a fresh, floral character reminiscent of jasmine and lilac. This versatile molecule helps create long-lasting floral bouquets in fragrances while maintaining stability in various formulations.
Safety Profile
GENERALLY SAFEWhat Does 4-Methylbenzyl acetate Smell Like?
4-Methylbenzyl acetate opens with a crisp, sparkling floralcy that bridges the gap between fresh lily-of-the-valley and richer jasmine tones. As it evolves, a honeyed sweetness emerges, reminiscent of orange blossom nectar, while maintaining remarkable clarity. The dry-down reveals a clean muskiness that prevents the floral character from becoming cloying. Its tenacity allows it to serve as both a top note diffuser and a heart note extender in compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a modern jasmine enhancer, adding diffusion and lift to the floral bouquet while maintaining the classic aldehydic sparkle.
Provides lily-of-the-valley freshness with enhanced longevity compared to natural materials, creating the signature transparent floral effect.
2D Molecular Structure
SMILES: CC(=O)OCC1=CC=C(C)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
4-Methylbenzyl acetate belongs to the benzyl ester class, synthesized through esterification of 4-methylbenzyl alcohol with acetic anhydride. The para-methyl substitution on the benzene ring enhances stability compared to unsubstituted benzyl acetate. Industrial production typically employs acid catalysis, with careful control of reaction conditions to minimize byproducts. The molecule’s planar structure and moderate polarity contribute to its balanced volatility profile.
Physical & Chemical Properties
| Boiling Point | ~220 °C (estimated) |
|---|---|
| Density | ~1.02 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 2-5% | 1-10% | Floral bouquet enhancer |
| Soap | 0.5-2% | 0.2-3% | Stable floral note |
Classic Accords
Tip: Use with ionones to create magnolia effects or with phenyl ethyl alcohol for rosy-floral depth.
Alternatives & Comparisons
More diffusive but less tenacious, suitable when brighter top notes are needed without methyl group stabilization.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under IFRA 49th Amendment. General usage guidelines apply.
RIFM Assessment
RIFM assessment confirms safe use at current industry levels.
Sustainability
As a synthetic material, 4-methylbenzyl acetate avoids agricultural land use. Production typically employs green chemistry principles with high atom economy. Waste streams are minimal compared to natural extraction processes.
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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 2216-45-7Physical Properties
| Molecular Weight | 164.2 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.4🔬 PubChem |
| Boiling Point | 224 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.998💻 Calculated |
| SMILES | CC1=CC=C(C=C1)COC(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
Odor & Flavor
| Primary Descriptors | cherryfloralfruitysweet• leffingwell |
| Functional Groups | esteretheraromatic💻 RDKit |
| “Powerful fruity and intensely sweet odor of (See also 68-499).”📖 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: DTXSID5051866
Physical Properties
| Molecular Weight | 164.204 g/mol🔬 EPA CompTox |
| Density | 1.03 g/cm^3📊 OPERA |
| Boiling Point | 224.5 °C🔬 EPA CTX |
| Melting Point | -9.396 °C📊 OPERA |
| Flash Point | 96.689 °C📊 OPERA |
| Refractive Index | 1.505 Dimensionless📊 OPERA |
| Molar Volume | 158.515 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.44 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.422 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.422 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.21 Log10 unitless📊 OPERA |
| Water Solubility | 0.006 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.048 mmHg📊 OPERA |
| Viscosity | 3.096 cP📊 OPERA |
| Surface Tension | 34.627 dyn/cm📊 OPERA |
| Thermal Conductivity | 135.919 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 | 2 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 47.035 cm^3/mol📊 OPERA |
| Polarizability | 18.646 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.
