Benzenepropanol, a,-dimethyl- (CAS 56836-93-2) — Floral Heart Note Fragrance Ingredient
Benzenepropanol, a,-dimethyl-
CAS 56836-93-2
What Is Benzenepropanol, a,-dimethyl-?
Benzenepropanol, α,α-dimethyl- is a synthetic fragrance ingredient used in perfumes and scented products. It’s found in various consumer goods from fine fragrances to household cleaners. This compound contributes to creating fresh, floral, and slightly woody scent profiles in modern perfumery.
Safety Profile
GENERALLY SAFEWhat Does Benzenepropanol, a,-dimethyl- Smell Like?
This synthetic molecule presents a clean, fresh character with subtle floral undertones reminiscent of lily-of-the-valley. The initial impression is bright and slightly green, evolving into a soft floral heart with surprising tenacity. In dry-down, it reveals a whisper of woody warmth that anchors lighter notes without overwhelming them. The overall effect is transparent yet persistent, making it valuable for modern floral compositions where diffusion and longevity are desired.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a floral-modifier to enhance the jasmine-lily accord while maintaining freshness throughout wear.
Provides transparent floralcy that supports the grapefruit-quince top notes without competing with the jasmine heart.
2D Molecular Structure
SMILES: CC(O)C(C)CC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Benzenepropanol, α,α-dimethyl- belongs to the aromatic alcohol class. While not found in nature, it’s synthesized through Friedel-Crafts alkylation followed by reduction. The dimethyl substitution at the alpha position increases stability against oxidation compared to simpler phenylpropanols. This structural feature also influences its odor profile and volatility characteristics.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Solubility | Soluble in alcohol and oils |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | 0.5-5% | Floral modifier |
| Functional Fragrance | 0.5-1% | 0.1-2% | Freshness booster |
Classic Accords
Tip: Use as a bridge between citrus top notes and heavier floral absolutes to improve diffusion.
Alternatives & Comparisons
More rosy character but lacks the tenacity and woody nuance of the dimethyl variant.
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
No specific RIFM assessment found for this compound.
Sustainability
As a synthetic material, its production avoids agricultural land use. Manufacturing typically follows green chemistry principles with high atom economy reactions.
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References
- Bauer et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH. DOI 10.1002/3527606668
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 56836-93-2Physical Properties
| Molecular Weight | 164.24 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.7🔬 PubChem |
| Boiling Point | 245.5 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0083 mmHg @ 25°C📊 OPERA |
| Flash Point | 104 °C🔬 EPA CompTox |
| Involatility Index | 0.0007💻 Calculated |
| log Kp (skin permeability) | -1.785💻 Calculated |
| SMILES | CC(CC1=CC=CC=C1)C(C)O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 3.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralsweet• leffingwell |
| Functional Groups | alcoholaromatic💻 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: DTXSID8052229
Physical Properties
| Molecular Weight | 164.248 g/mol🔬 EPA CompTox |
| Density | 0.972 g/cm^3🔬 EPA CTX |
| Boiling Point | 245.5 °C🔬 EPA CTX |
| Melting Point | 36.661 °C📊 OPERA |
| Flash Point | 104 °C🔬 EPA CTX |
| Refractive Index | 1.514 Dimensionless📊 OPERA |
| Molar Volume | 170.03 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.1 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.181 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.276 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.71 Log10 unitless📊 OPERA |
| Water Solubility | 0.02 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.008 mmHg🔬 EPA CTX |
| Viscosity | 10.034 cP📊 OPERA |
| Surface Tension | 34.079 dyn/cm📊 OPERA |
| Thermal Conductivity | 144.44 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 20.23 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 51.153 cm^3/mol📊 OPERA |
| Polarizability | 20.279 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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