2-Isopropyl-4-methylanisole (CAS 31574-44-4) — Green Top to middle Note Fragrance Ingredient
2-Isopropyl-4-methylanisole
CAS 31574-44-4
What Is 2-Isopropyl-4-methylanisole?
2-Isopropyl-4-methylanisole is a synthetic fragrance ingredient used to create fresh, herbal, and slightly woody scent profiles. It’s commonly found in household cleaners, detergents, and some masculine fragrances. This molecule helps perfumers achieve a crisp, clean character without relying on natural essential oils, making it valuable for modern scent design.
Safety Profile
GENERALLY SAFEWhat Does 2-Isopropyl-4-methylanisole Smell Like?
2-Isopropyl-4-methylanisole presents a sharp, aromatic opening with distinct herbal facets reminiscent of crushed mint leaves and fresh thyme. The heart develops into a clean, slightly camphoraceous character with whispers of eucalyptus. As it dries down, subtle woody undertones emerge, creating a dry, almost paper-like finish. The overall effect is crisp and transparent, like sunlight filtering through a greenhouse filled with drying herbs.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a fresh herbal modifier to enhance the aquatic-minty character of the famous top accord.
Provides crisp green facets that complement the violet leaf and iris heart notes.
2D Molecular Structure
SMILES: COC1=C(C=C(C)C=C1)C(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
2-Isopropyl-4-methylanisole is a synthetic aromatic ether belonging to the methylanisole family. While not found in nature, its structure mimics certain phenolic compounds found in herbs. Industrially produced through Friedel-Crafts alkylation of p-cresol followed by methylation, this molecule exhibits excellent stability in alkaline formulations. The isopropyl group at position 2 creates steric hindrance that influences its volatility pattern.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Approx. 220-230°C (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Fresh herbal modifier |
| Functional Fragrances | 1-3% | Up to 8% | Clean, crisp character |
Classic Accords
Tip: Use in citrus colognes to extend freshness and add dimensionality to top notes.
Alternatives & Comparisons
For a sweeter, more anise-like herbal character while maintaining similar volatility.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions. Not listed in any amendment.
RIFM Assessment
Not currently evaluated by RIFM. Considered low priority due to limited exposure scenarios.
Sustainability
As a synthetic material, 2-Isopropyl-4-methylanisole offers consistent quality without natural resource depletion. Production typically uses petrochemical feedstocks, though green chemistry routes are being explored. Its stability reduces need for over-application in formulations.
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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 31574-44-4Physical Properties
| Molecular Weight | 164.24 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.4🔬 PubChem |
| Boiling Point | 223 °C🔬 EPA CompTox |
| Vapor Pressure | 0.2884 mmHg @ 25°C📊 OPERA |
| Flash Point | 81.6 °C🔬 EPA CompTox |
| Involatility Index | 0.0243💻 Calculated |
| log Kp (skin permeability) | -1.288💻 Calculated |
| SMILES | CC1=CC(=C(C=C1)OC)C(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 1 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | greenwoody• 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: DTXSID4052001
Physical Properties
| Molecular Weight | 164.248 g/mol🔬 EPA CompTox |
| Density | 0.937 g/cm^3📊 OPERA |
| Boiling Point | 227.106 °C📊 OPERA |
| Melting Point | -7.181 °C📊 OPERA |
| Flash Point | 84.366 °C📊 OPERA |
| Refractive Index | 1.49 Dimensionless📊 OPERA |
| Molar Volume | 179.783 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.078 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.078 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.078 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.23 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.148 mmHg📊 OPERA |
| Viscosity | 2.183 cP📊 OPERA |
| Surface Tension | 29.811 dyn/cm📊 OPERA |
| Thermal Conductivity | 124.552 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 | 2 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 51.941 cm^3/mol📊 OPERA |
| Polarizability | 20.591 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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