p-Tolyl 3-methylbutyrate (CAS 55066-56-3) — Sweet Top to Heart Note Fragrance Ingredient
p-Tolyl 3-methylbutyrate
CAS 55066-56-3
What Is p-Tolyl 3-methylbutyrate?
p-Tolyl 3-methylbutyrate is a synthetic fragrance compound used in perfumes and flavored products. It contributes fruity, floral, and slightly woody notes. Consumers encounter it in body sprays, candles, and some food flavorings. This ester is valued for its versatility and stability in formulations, making it a common choice for creating long-lasting scent profiles.
Safety Profile
GENERALLY SAFEWhat Does p-Tolyl 3-methylbutyrate Smell Like?
p-Tolyl 3-methylbutyrate offers a complex aroma profile. Initially, it presents bright fruity notes reminiscent of ripe bananas and apples, which gradually soften into a floral heart with hints of rose and jasmine. The dry-down reveals a subtle woody undertone, adding depth and longevity. Its evolution is smooth, making it a versatile ingredient in both top and heart note compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance fruity top notes and add floral depth in body sprays and candles.
2D Molecular Structure
SMILES: CC(C)CC(=O)OC1=CC=C(C)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
p-Tolyl 3-methylbutyrate is an ester formed from the reaction of p-cresol and 3-methylbutyric acid. It belongs to the class of aromatic esters, known for their stability and pleasant odors. The compound is typically synthesized via esterification under acidic conditions, yielding a product with consistent quality and purity.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds fruity floral complexity |
| Body Sprays | 2-7% | Up to 12% | Enhances top notes |
| Candles | 3-8% | Up to 15% | Provides long-lasting scent |
Classic Accords
Tip: Use in moderation to avoid overpowering other notes.
Alternatives & Comparisons
A more floral alternative with similar stability but less fruity character.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific restrictions under IFRA standards.
EU Allergen Declaration
Not listed as an EU allergen.
RIFM Assessment
No significant safety concerns identified by RIFM.
Sustainability
As a synthetic compound, p-Tolyl 3-methylbutyrate is produced in controlled environments with minimal environmental impact. Its synthetic origin ensures consistent quality and reduces reliance on natural resources.
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References
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID6047159
Physical Properties
| Molecular Weight | 192.258 g/mol🔬 EPA CompTox |
| Density | 0.982 g/cm^3🔬 EPA CTX |
| Boiling Point | 252.391 °C📊 OPERA |
| Melting Point | 22.92 °C📊 OPERA |
| Flash Point | 97.562 °C📊 OPERA |
| Refractive Index | 1.494 Dimensionless📊 OPERA |
| Molar Volume | 193.234 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.532 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.532 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.532 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.81 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.023 mmHg📊 OPERA |
| Viscosity | 6.802 cP📊 OPERA |
| Surface Tension | 32.308 dyn/cm📊 OPERA |
| Thermal Conductivity | 131.692 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 | 56.276 cm^3/mol📊 OPERA |
| Polarizability | 22.31 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.
