1,1-Dimethyl-2-phenylethyl isobutyrate (CAS 59354-71-1) — Sweet Top to Middle Note Fragrance Ingredient
1,1-Dimethyl-2-phenylethyl isobutyrate
CAS 59354-71-1
What Is 1,1-Dimethyl-2-phenylethyl isobutyrate?
1,1-Dimethyl-2-phenylethyl isobutyrate is a synthetic fragrance ingredient used in fine perfumery. It contributes to fruity, floral, and woody accords. You’ll find it in body care products and niche fragrances. This ester is valued for its stability and ability to enhance longevity in fragrance compositions.
Safety Profile
GENERALLY SAFEWhat Does 1,1-Dimethyl-2-phenylethyl isobutyrate Smell Like?
This ester delivers a complex olfactory profile—starting with a bright, fruity burst reminiscent of ripe apples and pears. The heart reveals a subtle floralcy, like rose petals dipped in honey, while the dry-down introduces a soft woody undertone that lingers elegantly. Its evolution is smooth, making it versatile in both fresh and oriental compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance fruity top notes while adding depth to the floral heart, creating a modern twist on classic fruity-floral fragrances.
2D Molecular Structure
SMILES: CC(C)C(=O)OC(C)(C)CC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
1,1-Dimethyl-2-phenylethyl isobutyrate is an ester synthesized through acid-catalyzed esterification. Its structure features a phenyl group and an isobutyrate moiety, contributing to its fruity and woody olfactory characteristics. The molecule’s stability under various pH conditions makes it suitable for a wide range of cosmetic applications.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 2-5% | Up to 10% | Enhances fruity and floral accords |
Classic Accords
Tip: Use in moderation to avoid overpowering other notes.
Alternatives & Comparisons
A similar ester with a more pronounced honeyed floral character, suitable for richer compositions.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA.
RIFM Assessment
No specific RIFM safety assessment found.
Sustainability
As a synthetic ingredient, its production is controllable with minimal environmental impact compared to natural alternatives. Sourcing relies on petrochemical derivatives, highlighting the importance of sustainable synthesis methods.
Explore 1,1-Dimethyl-2-phenylethyl isobutyrate
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References
- PubChem: 1,1-Dimethyl-2-phenylethyl isobutyrate PubChem
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 59354-71-1Physical Properties
| Molecular Weight | 220.31 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.7🔬 PubChem |
| Boiling Point | 268 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0295 mmHg @ 25°C📊 OPERA |
| Flash Point | 102.5 °C🔬 EPA CompTox |
| Involatility Index | 0.0021💻 Calculated |
| log Kp (skin permeability) | -1.417💻 Calculated |
| SMILES | CC(C)C(=O)OC(C)(C)CC1=CC=CC=C1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 3.2 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralfreshfruityherbal• leffingwell |
| Functional Groups | esteretheraromatic💻 RDKit |
| “in Apricot, Peach, Plum, Prune and European Mild-hcrbaceous, fruity odor in the Plum/ type of Cherry (non-almondy). smallest traces of free Butyric acid are quite Prod.: by direct esterification of Dimethyl detrimental to this odor picture.”📖 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: DTXSID1069324
Physical Properties
| Molecular Weight | 220.312 g/mol🔬 EPA CompTox |
| Density | 0.964 g/cm^3📊 OPERA |
| Boiling Point | 274.425 °C📊 OPERA |
| Melting Point | 36.903 °C📊 OPERA |
| Flash Point | 105.566 °C📊 OPERA |
| Refractive Index | 1.492 Dimensionless📊 OPERA |
| Molar Volume | 225.198 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.036 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.036 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.036 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.9 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.012 mmHg📊 OPERA |
| Viscosity | 4.627 cP📊 OPERA |
| Surface Tension | 32.01 dyn/cm📊 OPERA |
| Thermal Conductivity | 129.082 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 | 65.298 cm^3/mol📊 OPERA |
| Polarizability | 25.886 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.
