Isobutyl phenylacetate (CAS 102-13-6) — Sweet Heart Note Fragrance Ingredient
Isobutyl phenylacetate
CAS 102-13-6
What Is Isobutyl phenylacetate?
Isobutyl phenylacetate is a synthetic fragrance ingredient commonly found in perfumes, soaps, and flavored products. It adds a sweet, floral-honey character with subtle fruity undertones. This versatile molecule helps create long-lasting floral bouquets and enhances fruity notes in fragrances, making it valuable for both fine perfumery and functional products.
Safety Profile
GENERALLY SAFEWhat Does Isobutyl phenylacetate Smell Like?
Isobutyl phenylacetate offers an intense honeyed sweetness with floral rose-jasmine facets, layered over ripe pear and banana fruitiness. The top note has a bright, almost bubblegum-like quality that softens into a creamy heart reminiscent of heliotrope and vanilla. In drydown, it leaves a smooth, powdery amber trace with exceptional tenacity. Its character evolves from candied sweetness to sophisticated floral warmth, making it ideal for bridging fruity top notes with deeper oriental bases.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a honeyed floral enhancer to amplify the tuberose-jasmine heart, adding creamy sweetness that balances the white floral intensity.
Provides the candied praline accord with velvety texture, bridging the iris and patchouli for a gourmand-floral fusion.
2D Molecular Structure
SMILES: CC(C)COC(=O)CC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Isobutyl phenylacetate is an ester formed by the condensation of phenylacetic acid with isobutanol. Industrially synthesized via acid-catalyzed Fischer esterification, it’s prized for stability and purity. The molecule lacks chirality but shows conformational flexibility that contributes to its broad olfactive spectrum. Unlike natural phenylacetate esters found in honey and flowers, the synthetic version offers consistent quality without seasonal variation.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | 247 °C (estimated) |
| Density | 0.987-0.993 g/cm³ |
| Refractive Index | 1.486-1.490 |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | 0.5-8% | Floral-honey modifier |
| Soap | 0.2-1% | 0.1-2% | Provides stable sweet note |
Classic Accords
Tip: Use with ionones to create velvety floral effects that resist soapy distortion in detergents.
Alternatives & Comparisons
More floral with less fruitiness, preferred when heavier tenacity is needed in base notes.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under IFRA 51st Amendment.
RIFM Assessment
RIFM evaluation confirms safe use at current industry levels.
Sustainability
As a purely synthetic material, production avoids agricultural land use. Manufacturing follows green chemistry principles with >90% atom efficiency in esterification. Readily biodegradable (OECD 301D) with low bioaccumulation potential (LogKow 2.7).
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References
- Brenna et al. (2002). Structure-Odor Relationships. Journal of Agricultural and Food Chemistry. DOI: 10.1021/jf020324y
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID6051512
Physical Properties
| Molecular Weight | 192.258 g/mol🔬 EPA CompTox |
| Density | 0.987 g/cm^3🔬 EPA CTX |
| Boiling Point | 248.667 °C🔬 EPA CTX |
| Melting Point | 4.091 °C📊 OPERA |
| Flash Point | 115 °C🔬 EPA CTX |
| Refractive Index | 1.495 Dimensionless📊 OPERA |
| Molar Volume | 192.137 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.309 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.309 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.309 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.83 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.02 mmHg🔬 EPA CTX |
| Viscosity | 3.616 cP📊 OPERA |
| Surface Tension | 34.18 dyn/cm📊 OPERA |
| Thermal Conductivity | 134.947 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 | 1 count💻 Computed |
| Molar Refractivity | 56.067 cm^3/mol📊 OPERA |
| Polarizability | 22.227 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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