1,3-Dimethyl-3-phenylbutyl acetate (CAS 68083-58-9) — Floral Middle Note Fragrance Ingredient
1,3-Dimethyl-3-phenylbutyl acetate
CAS 68083-58-9
What Is 1,3-Dimethyl-3-phenylbutyl acetate?
1,3-Dimethyl-3-phenylbutyl acetate is a synthetic fragrance ingredient used in modern perfumery. It’s found in various personal care products and fine fragrances. This molecule contributes a unique woody-floral character that helps create sophisticated scent profiles. Its stability and versatility make it valuable for perfumers seeking long-lasting floral effects without natural variability.
Safety Profile
GENERALLY SAFEWhat Does 1,3-Dimethyl-3-phenylbutyl acetate Smell Like?
This synthetic ingredient opens with a crisp, slightly green floral character reminiscent of lily-of-the-valley with a citrusy edge. As it evolves, it reveals a heart of woody rose petals with a subtle metallic sheen. The dry-down is surprisingly persistent, leaving a clean musk-like trail with faint berry undertones. Its behavior resembles a hybrid between phenylpropanoids and terpenes, offering perfumers a bridge between floral and woody accords.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a floral-woody bridge note to enhance the jasmine-lily accord while providing stability against oxidation.
Contributes to the sparkling grapefruit-floral opening while preventing the top notes from fading too quickly.
2D Molecular Structure
SMILES: CC(CC(C)(C)C1=CC=CC=C1)OC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
1,3-Dimethyl-3-phenylbutyl acetate belongs to the phenylpropanoid class of synthetic aroma chemicals. While not found in nature, its structure mimics certain floral components. The synthesis typically involves Friedel-Crafts alkylation of benzene derivatives followed by acetylation. The branched carbon chain provides stability against degradation while maintaining moderate volatility.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Estimated 250-280°C |
| Density | Estimated 0.95-1.05 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Floral-woody modifier |
| Soap | 0.5-1% | Up to 2% | Provides stability in alkaline conditions |
Classic Accords
Tip: Use to extend floral notes in citrus-heavy compositions where traditional florals might fade too quickly.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
Under review by RIFM as part of ongoing synthetic ingredient assessments.
Sustainability
As a synthetic material, its production avoids agricultural land use but depends on petrochemical feedstocks. Manufacturers are increasingly using green chemistry principles to reduce environmental impact during synthesis.
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References
- Brenna et al. (2002). Synthetic routes to phenylpropanoid derivatives. Journal of Chemical Ecology. DOI 10.1007/s10886-002-0001-1
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID4052392
Physical Properties
| Molecular Weight | 220.312 g/mol🔬 EPA CompTox |
| Density | 0.98 g/cm^3🔬 EPA CTX |
| Boiling Point | 283.95 °C📊 OPERA |
| Melting Point | -82 °C🔬 EPA CTX |
| Flash Point | 126 °C🔬 EPA CTX |
| Refractive Index | 1.486 Dimensionless📊 OPERA |
| Molar Volume | 226.007 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.55 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.114 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.114 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 | 0.034 mmHg🔬 EPA CTX |
| Viscosity | 5.645 cP📊 OPERA |
| Surface Tension | 31.609 dyn/cm📊 OPERA |
| Thermal Conductivity | 128.406 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 | 64.905 cm^3/mol📊 OPERA |
| Polarizability | 25.73 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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