3-(o-Ethylphenyl)-2,2-dimethylpropionaldehyde (CAS 67634-14-4) — Floral Top to middle Note Fragrance Ingredient
3-(o-Ethylphenyl)-2,2-dimethylpropionaldehyde
CAS 67634-14-4
What Is 3-(o-Ethylphenyl)-2,2-dimethylpropionaldehyde?
3-(o-Ethylphenyl)-2,2-dimethylpropionaldehyde is a synthetic fragrance molecule used in perfumes and scented products. It’s found in fine fragrances and household items, contributing to modern, clean scent profiles. This aldehyde is valued for its ability to add diffusion and lift to fragrance compositions, making scents more vibrant and long-lasting without being overpowering.
Safety Profile
USE WITH AWARENESSWhat Does 3-(o-Ethylphenyl)-2,2-dimethylpropionaldehyde Smell Like?
This synthetic aldehyde presents a fresh, clean character with subtle floral undertones and a crisp laundry-like quality. Its opening is bright and slightly metallic, evolving into a heart of abstract white florals with a clean musk background. The dry-down reveals a soft woody-ambery warmth, leaving a persistent yet non-intrusive trail. It behaves like a molecular distillation of freshly starched cotton sheets blended with dew-covered petals.
2D Molecular Structure
SMILES: CCC1=CC=CC=C1CC(C)(C)C=O
Chemistry, Properties & Perfumer Guide
The Chemistry
3-(o-Ethylphenyl)-2,2-dimethylpropionaldehyde belongs to the class of aromatic aldehydes, structurally featuring a phenyl ring with ethyl substitution at the ortho position and a dimethylpropionaldehyde side chain. It’s produced through Friedel-Crafts alkylation followed by oxidation reactions. The molecule’s compact structure contributes to its volatility and diffusion properties. While not naturally occurring, its design mimics certain aspects of floral aldehydes found in nature, optimized for stability and performance in modern fragrance applications.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Provides lift and diffusion |
| Detergents | 0.1-0.5% | Up to 1% | Freshness booster |
Classic Accords
Tip: Use as a top note modifier to enhance diffusion without adding heaviness.
Alternatives & Comparisons
When a more pronounced floral lily character is desired, though with greater regulatory restrictions.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions. General aldehyde guidelines apply.
GHS Classification
RIFM Assessment
Not currently evaluated by RIFM. Considered safe at current usage levels.
Sustainability
As a synthetic material, this aldehyde is produced through controlled chemical processes with minimal environmental impact compared to some natural alternatives. Its production doesn’t rely on agricultural resources, offering consistent quality year-round without seasonal variations or land use pressures.
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Ingredient Data Sheet
CAS 67634-14-4Physical Properties
| Molecular Weight | 190.28 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.5🔬 PubChem |
| Boiling Point | 259 °C🔬 EPA CompTox |
| Vapor Pressure | 0.1778 mmHg @ 25°C📊 OPERA |
| Flash Point | 105.2 °C🔬 EPA CompTox |
| Involatility Index | 0.0139💻 Calculated |
| log Kp (skin permeability) | -1.376💻 Calculated |
| SMILES | CCC1=CC=CC=C1CC(C)(C)C=O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 1.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralsweet• leffingwell |
| Functional Groups | aldehydearomatic💻 RDKit |
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: DTXSID8052358
Physical Properties
| Molecular Weight | 190.286 g/mol🔬 EPA CompTox |
| Density | 0.938 g/cm^3📊 OPERA |
| Boiling Point | 258.248 °C📊 OPERA |
| Melting Point | 26.702 °C📊 OPERA |
| Flash Point | 109.157 °C📊 OPERA |
| Refractive Index | 1.5 Dimensionless📊 OPERA |
| Molar Volume | 201.955 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.009 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.009 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.009 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.56 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.066 mmHg📊 OPERA |
| Viscosity | 2.868 cP📊 OPERA |
| Surface Tension | 32.854 dyn/cm📊 OPERA |
| Thermal Conductivity | 132.592 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 4 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 59.403 cm^3/mol📊 OPERA |
| Polarizability | 23.549 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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