alpha,alpha-Dimethylphenethyl butyrate (CAS 10094-34-5) — Sweet Top to middle Note Fragrance Ingredient
alpha,alpha-Dimethylphenethyl butyrate
CAS 10094-34-5
What Is alpha,alpha-Dimethylphenethyl butyrate?
Alpha,alpha-Dimethylphenethyl butyrate is a synthetic fragrance ingredient used to add fruity-floral nuances to perfumes and scented products. You’ll encounter it in body care items, candles, and fine fragrances where a bright, uplifting character is desired. This molecule matters because it offers perfumers a stable, long-lasting fruity note that blends well with both floral and woody accords. Its versatility makes it a valuable tool for creating modern fruity-floral compositions.
Safety Profile
USE WITH AWARENESSWhat Does alpha,alpha-Dimethylphenethyl butyrate Smell Like?
Alpha,alpha-Dimethylphenethyl butyrate opens with a burst of juicy pear and ripe apple, like biting into orchard fruits at peak ripeness. The heart reveals a delicate floralcy reminiscent of rose petals dipped in honey, with a subtle green stemminess keeping it fresh. As it dries down, the sweetness mellows into a soft muskiness, like fruit preserves left to macerate in fine brandy. The overall effect is bright yet sophisticated, with excellent diffusion that makes it perfect for modern fruity-floral compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to create the signature quince-jasmine accord, providing a crisp, modern fruity top note that contrasts beautifully with the floral heart.
Contributes to the candied fruit effect in this gourmand floral, blending with iris and patchouli for a luminous sweetness.
2D Molecular Structure
SMILES: CCCC(=O)OC(C)(C)CC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Alpha,alpha-Dimethylphenethyl butyrate belongs to the ester class of fragrance compounds, synthesized through esterification of dimethylphenethyl alcohol with butyric acid. While not found in nature, its structure mimics fruity esters occurring in various fruits and flowers. The dimethyl substitution on the phenyl ring increases stability and modifies odor character compared to simpler phenethyl esters.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor Strength | Medium to strong |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-3% | Up to 5% | Fruity modifier |
| Soap | 0.1-0.5% | Up to 1% | Adds fruity lift |
Classic Accords
Tip: Use with citrus oils to brighten fruity top notes or with white florals to enhance their natural fruitiness.
Alternatives & Comparisons
For a simpler fruity note without the dimethyl substitution’s complexity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions. General ester guidelines apply.
RIFM Assessment
Not currently evaluated by RIFM. Considered safe at standard usage levels.
Sustainability
As a synthetic material, this ester has minimal environmental impact in production. Its efficient synthesis from petrochemical feedstocks makes it more sustainable than some natural alternatives requiring agricultural land.
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Ingredient Data Sheet
CAS 10094-34-5Physical Properties
| Molecular Weight | 220.31 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.5🔬 PubChem |
| Boiling Point | 253 °C🔬 EPA CompTox |
| Vapor Pressure | 63.7553 mmHg @ 25°C📊 OPERA |
| Flash Point | 117 °C🔬 EPA CompTox |
| Involatility Index | 4.6294💻 Calculated |
| log Kp (skin permeability) | -1.559💻 Calculated |
| SMILES | CCCC(=O)OC(C)(C)CC1=CC=CC=C1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very fast💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | apricotfruityplumtea• leffingwell |
| Functional Groups | esteretheraromatic💻 RDKit |
| “Mild-herbaceous, fruity odor in the Plum/Prune type. The undertones in a good-quality, acid-free ester are extremely pleasant, tea-like, warm and sweet. Needless to add, that the smallest traces of free Butyric acid are quite detrimental to this odor picture.”📖 Arctander | |
| a,a-Dimethylphenethyl butyrate has a mild, herbaceous, fruity (plum-prune) odor and an apricot, peach, plum-like taste.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Finds some use in fruit flavors, particularly in Apricot, Peach, Plum, Prune and European type of Cherry (non-almondny).”📖 Arctander |
Regulatory Status
| FEMA Number | FEMA 2394⚖️ FEMA GRAS |
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
| IOFI Classification | Artificial📖 Fenaroli |
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: DTXSID5038830
Physical Properties
| Molecular Weight | 220.312 g/mol🔬 EPA CompTox |
| Density | 0.969 g/cm^3🔬 EPA CTX |
| Boiling Point | 241 °C🔬 EPA CTX |
| Melting Point | 19.384 °C📊 OPERA |
| Flash Point | 117 °C🔬 EPA CTX |
| Refractive Index | 1.493 Dimensionless📊 OPERA |
| Molar Volume | 224.822 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.7 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.104 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.104 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.05 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 63.755 mmHg🔬 EPA CTX |
| Viscosity | 5.217 cP📊 OPERA |
| Surface Tension | 33.102 dyn/cm📊 OPERA |
| Thermal Conductivity | 133.155 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 | 5 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 65.34 cm^3/mol📊 OPERA |
| Polarizability | 25.903 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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