4-Isopropyl-1-methylcyclohexene (CAS 5502-88-5) — Woody Middle Note Fragrance Ingredient
4-Isopropyl-1-methylcyclohexene
CAS 5502-88-5
What Is 4-Isopropyl-1-methylcyclohexene?
4-Isopropyl-1-methylcyclohexene is a synthetic fragrance ingredient often found in modern perfumes and household products. It contributes to fresh, woody, and slightly herbal scent profiles. This molecule is valued for its ability to add complexity to fragrance compositions, blending well with citrus and floral notes while providing structural depth.
Safety Profile
GENERALLY SAFEWhat Does 4-Isopropyl-1-methylcyclohexene Smell Like?
4-Isopropyl-1-methylcyclohexene presents a crisp, clean aroma with initial sharpness reminiscent of crushed pine needles and freshly cut wood. As it evolves, the scent softens into a subtle herbal character with faint citrus undertones. The dry-down reveals a mild woody base that lingers close to the skin, making it ideal for fresh fougère and woody compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a woody backbone in this avant-garde fragrance, providing structural support to citrus top notes while adding a contemporary synthetic wood character.
2D Molecular Structure
SMILES: CC(C)C1CCC(C)=CC1
Chemistry, Properties & Perfumer Guide
The Chemistry
4-Isopropyl-1-methylcyclohexene belongs to the cyclohexene class of compounds, characterized by a six-membered ring with one double bond. The isopropyl and methyl substituents influence both its physical properties and olfactory characteristics. While not found in nature, it is synthesized through catalytic processes involving terpene precursors.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 8% | Woody accent note |
| Functional Products | 0.5-2% | Up to 3% | Freshness booster |
Classic Accords
Tip: Use as a bridge between citrus top notes and woody base notes for seamless transitions.
Alternatives & Comparisons
For brighter citrus-woody character with higher volatility. More commonly found in natural sources.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions.
RIFM Assessment
Limited safety assessment available through RIFM.
Sustainability
As a synthetic material, 4-Isopropyl-1-methylcyclohexene offers consistent quality without natural resource depletion. Production can be optimized for energy efficiency, though petrochemical sourcing remains an environmental consideration.
Explore 4-Isopropyl-1-methylcyclohexene
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
Ingredient Data Sheet
CAS 5502-88-5Physical Properties
| Molecular Weight | 138.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.4🔬 PubChem |
| Boiling Point | 179.9 °C🔬 EPA CompTox |
| Vapor Pressure | 1.0501 mmHg @ 25°C📊 OPERA |
| Flash Point | 48 °C🔬 EPA CompTox |
| Involatility Index | 0.0963💻 Calculated |
| log Kp (skin permeability) | -1.129💻 Calculated |
| SMILES | CC1=CCC(CC1)C(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | greenwoody• leffingwell |
| Functional Groups | alkene💻 RDKit |
| “This hydrocarbon, rarely offered commercially, finds a little use in perfumery, mainly in the preparation of artificial essential oils. However, a fairly pure grade of this chemical is comparatively expensive and the odor value of the material does not compensate for the market price of it. Unless it is made available at a price near that of the Citrus terpenes, there is little chance that this terpene will become a standard perfume raw material.”📖 Arctander | |
Sensory Thresholds
| Odor Detection Threshold | 7.5485 ppm (n=2)📖 van Gemert |
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: DTXSID60863552
Physical Properties
| Molecular Weight | 138.254 g/mol🔬 EPA CompTox |
| Density | 0.822 g/cm^3🔬 EPA CTX |
| Boiling Point | 179.925 °C🔬 EPA CTX |
| Melting Point | -74.694 °C📊 OPERA |
| Flash Point | 48 °C🔬 EPA CTX |
| Refractive Index | 1.452 Dimensionless📊 OPERA |
| Molar Volume | 169.842 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.348 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.348 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.348 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.43 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0.045 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 1.05 mmHg🔬 EPA CTX |
| Viscosity | 1.249 cP📊 OPERA |
| Surface Tension | 25.267 dyn/cm📊 OPERA |
| Thermal Conductivity | 112.555 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 0 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 0 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 45.843 cm^3/mol📊 OPERA |
| Polarizability | 18.173 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.
Related Research
