.beta.,.beta.,3-Trimethyl benzenepropanol (CAS 103694-68-4) — Floral Heart Note Fragrance Ingredient
.beta.,.beta.,3-Trimethyl benzenepropanol
CAS 103694-68-4
What Is .beta.,.beta.,3-Trimethyl benzenepropanol?
β,β,3-Trimethyl benzenepropanol is a synthetic fragrance ingredient used in perfumes and scented products. It contributes to floral and woody accords. This molecule helps create long-lasting, complex scent profiles in fine fragrances and personal care items.
Safety Profile
GENERALLY SAFEWhat Does .beta.,.beta.,3-Trimethyl benzenepropanol Smell Like?
β,β,3-Trimethyl benzenepropanol presents a delicate balance of floral and woody characteristics. The initial impression is fresh with subtle green nuances, evolving into a heart of soft rose-like florals. The dry-down reveals a warm, woody base with excellent tenacity. The overall effect is clean yet sophisticated, making it valuable for modern floral compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a floral-woody bridge note to connect bright top notes with deeper base accords, contributing to the fragrance’s contemporary elegance.
Provides subtle woody support to the floral heart, enhancing the fragrance’s soft, romantic character without overpowering the delicate notes.
2D Molecular Structure
SMILES: CC1=CC(CC(C)(C)CO)=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
β,β,3-Trimethyl benzenepropanol belongs to the phenylpropanoid class of aromatic compounds. As a synthetic material, it’s produced through Friedel-Crafts alkylation or hydroformylation routes. The benzenepropanol structure provides excellent stability while the trimethyl substitution pattern influences both volatility and odor characteristics.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 8% | Floral-woody modifier |
| Personal Care | 0.5-2% | Up to 3% | Provides subtle floral depth |
Classic Accords
Tip: Use to add floral depth to woody bases without introducing excessive sweetness.
Alternatives & Comparisons
When a softer floral effect with better fixative properties is needed.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions.
RIFM Assessment
Not currently evaluated by RIFM.
Sustainability
As a synthetic material, β,β,3-Trimethyl benzenepropanol offers consistent quality without natural resource depletion. Production can be optimized for minimal environmental impact through green chemistry principles.
Explore .beta.,.beta.,3-Trimethyl benzenepropanol
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References
- Bauer et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 103694-68-4Physical Properties
| Molecular Weight | 178.27 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.1🔬 PubChem |
| Boiling Point | 258.6 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0482 mmHg @ 25°C📊 OPERA |
| Flash Point | 132 °C🔬 EPA CompTox |
| Involatility Index | 0.0039💻 Calculated |
| log Kp (skin permeability) | -1.586💻 Calculated |
| SMILES | CC1=CC(=CC=C1)CC(C)(C)CO🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.4 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralwoody• leffingwell |
| Functional Groups | alcoholaromatic💻 RDKit |
Regulatory Status
| IFRA Listed | Yes — see IFRA Standards for category limits⚖️ IFRA 51 |
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: DTXSID0051520
Physical Properties
| Molecular Weight | 178.275 g/mol🔬 EPA CompTox |
| Density | 0.962 g/cm^3🔬 EPA CTX |
| Boiling Point | 258.6 °C🔬 EPA CTX |
| Melting Point | 23.8 °C🔬 EPA CTX |
| Flash Point | 132 °C🔬 EPA CTX |
| Refractive Index | 1.516 Dimensionless📊 OPERA |
| Molar Volume | 185.6 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.225 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.278 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.278 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.41 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.035 mmHg🔬 EPA CTX |
| Viscosity | 9.11 cP📊 OPERA |
| Surface Tension | 34.193 dyn/cm📊 OPERA |
| Thermal Conductivity | 141.92 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 | 56.026 cm^3/mol📊 OPERA |
| Polarizability | 22.211 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.
