[2-Isopropoxyethyl]benzene (CAS 68039-47-4) — Floral Middle Note Fragrance Ingredient
[2-Isopropoxyethyl]benzene
CAS 68039-47-4
What Is [2-Isopropoxyethyl]benzene?
[2-Isopropoxyethyl]benzene is a synthetic aromatic compound used in modern perfumery to add fresh, clean nuances to fragrances. You’ll encounter it in laundry detergents, fabric softeners, and some citrus-forward perfumes. This ingredient matters because it provides a cost-effective alternative to natural aromatics while delivering consistent performance in functional and fine fragrance applications.
Safety Profile
USE WITH AWARENESSWhat Does [2-Isopropoxyethyl]benzene Smell Like?
This synthetic molecule opens with a crisp, almost metallic cleanliness reminiscent of freshly starched linen drying in sunlight. The initial sharpness quickly rounds into a soft floral-woody character, like the ghost of lilac petals pressed between textbook pages. As it dries down, it reveals a subtle powdery sweetness akin to orris root, but with a modern laundry-musk undertone that lingers close to the skin.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to amplify the sun-dried cotton accord, providing a crisp yet comforting base that mimics freshly laundered fabric without soapy overtones.
Contributes to the modern powdery effect, bridging the gap between the iris heart and clean musk base notes.
2D Molecular Structure
SMILES: CC(C)OCCC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
[2-Isopropoxyethyl]benzene belongs to the aromatic ethers class, synthesized through Williamson ether synthesis by reacting phenol derivatives with isopropyl halides. Its molecular structure features a benzene ring connected to an ethoxy-isopropoxy chain, creating a balanced hydrophilic-lipophilic profile. The isopropyl group introduces steric hindrance that affects volatility and odor diffusion patterns.
Physical & Chemical Properties
| Appearance | Colorless liquid |
|---|---|
| Boiling Point | 210-215 °C (estimated) |
| Density | 0.92-0.95 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 1-3% | Up to 5% | Provides clean laundry effects |
| Fine Fragrance | 0.5-1.5% | Up to 2% | Used as modern musk modifier |
Classic Accords
Tip: Use in trace amounts with ionones to create contemporary powdery effects without vintage associations.
Alternatives & Comparisons
Offers similar clean-woody character with added fruity nuances, better suited for floral compositions requiring more sweetness.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards. Listed as safe for use under general fragrance guidelines.
RIFM Assessment
Under review by RIFM as part of 2023-2024 fragrance material safety assessment program.
Sustainability
As a synthetic material, production avoids agricultural land use but requires petrochemical feedstocks. Energy-efficient synthesis routes are being developed to reduce carbon footprint. Biodegradation studies show moderate environmental persistence.
Explore [2-Isopropoxyethyl]benzene
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
References
- IFRA Standards Library (2023). General Fragrance Material Guidelines. IFRA Standards
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 68039-47-4Physical Properties
| Molecular Weight | 164.24 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.8🔬 PubChem |
| Boiling Point | 219 °C🔬 EPA CompTox |
| Vapor Pressure | 0.4786 mmHg @ 25°C📊 OPERA |
| Flash Point | 81.2 °C🔬 EPA CompTox |
| Involatility Index | 0.0403💻 Calculated |
| log Kp (skin permeability) | -1.714💻 Calculated |
| SMILES | CC(C)OCCC1=CC=CC=C1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.6 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralwoody• leffingwell |
| Functional Groups | etheraromatic💻 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: DTXSID5052389
Physical Properties
| Molecular Weight | 164.248 g/mol🔬 EPA CompTox |
| Density | 0.928 g/cm^3📊 OPERA |
| Boiling Point | 216.166 °C📊 OPERA |
| Melting Point | -13.738 °C📊 OPERA |
| Flash Point | 80.042 °C📊 OPERA |
| Refractive Index | 1.488 Dimensionless📊 OPERA |
| Molar Volume | 178.51 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.03 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.03 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.03 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.27 Log10 unitless📊 OPERA |
| Water Solubility | 0.003 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.297 mmHg📊 OPERA |
| Viscosity | 2.648 cP📊 OPERA |
| Surface Tension | 31.221 dyn/cm📊 OPERA |
| Thermal Conductivity | 130.611 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 9.23 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 | 51.405 cm^3/mol📊 OPERA |
| Polarizability | 20.378 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.
![Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-exo,3-endo)- (CAS 116126-82-0) — Woody Middle Note Fragrance Ingredient](https://thegoodscents.company/wp-content/uploads/2026/04/bicyclo-2-2-1-hept-5-ene-2-carboxylic-acid-3-1-1-768x439.webp)
![1-Oxaspiro[4.5]decan-2-one, 8-ethyl-, trans- (CAS 91069-40-8) — Woody Base Note Fragrance Ingredient](https://thegoodscents.company/wp-content/uploads/2026/04/1-oxaspiro-4-5-decan-2-one-8-ethyl-trans-1-1-768x439.webp)
