4-(1-Methoxy-1-methylethyl)-1-methylcyclohexene (CAS 14576-08-0) — Woody Middle Note Fragrance Ingredient
4-(1-Methoxy-1-methylethyl)-1-methylcyclohexene
CAS 14576-08-0
What Is 4-(1-Methoxy-1-methylethyl)-1-methylcyclohexene?
4-(1-Methoxy-1-methylethyl)-1-methylcyclohexene is a synthetic fragrance ingredient used to add fresh, woody, and slightly herbal nuances to perfumes. It’s commonly found in modern masculine fragrances and household products like detergents and air fresheners. This ingredient matters because it provides a cost-effective alternative to natural terpenes while offering superior stability in formulations.
Safety Profile
GENERALLY SAFEWhat Does 4-(1-Methoxy-1-methylethyl)-1-methylcyclohexene Smell Like?
This synthetic terpene derivative opens with a crisp, clean woodiness reminiscent of freshly split cedar planks, gradually revealing subtle herbal undertones akin to crushed eucalyptus leaves. As it dries down, the scent evolves into a smooth, slightly sweet amber-like warmth, with a faint metallic edge that prevents it from becoming cloying. The overall effect is modern and versatile—like the scent of a high-tech laboratory where nature’s blueprints are being reinterpreted.
2D Molecular Structure
SMILES: COC(C)(C)C1CCC(C)=CC1
Chemistry, Properties & Perfumer Guide
The Chemistry
4-(1-Methoxy-1-methylethyl)-1-methylcyclohexene belongs to the class of synthetic cyclohexene derivatives, structurally related to natural terpenes but with enhanced stability. It’s produced through catalytic hydrogenation and etherification of petrochemical precursors. The methoxy group provides both volatility control and olfactory character, while the methylcyclohexene backbone contributes woody aspects. Unlike many natural terpenes, this molecule resists oxidation, making it valuable for long-lasting formulations.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds modern woody character |
| Functional Fragrances | 0.5-2% | Up to 5% | Freshness booster in detergents |
Classic Accords
Tip: Use with citrus top notes to prevent excessive dryness in the heart phase.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions. General guidelines for synthetic ingredients apply.
RIFM Assessment
Not currently evaluated by RIFM. Considered safe at current usage levels.
Sustainability
As a petrochemical derivative, this ingredient’s environmental impact depends on production efficiency. While not renewable, its longevity in formulations can reduce overall fragrance load. Future green chemistry approaches may offer bio-based routes to similar structures.
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Ingredient Data Sheet
CAS 14576-08-0Physical Properties
| Molecular Weight | 168.28 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.4🔬 PubChem |
| Boiling Point | 222.2 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0743 mmHg @ 25°C📊 OPERA |
| Flash Point | 79 °C🔬 EPA CompTox |
| Involatility Index | 0.0062💻 Calculated |
| log Kp (skin permeability) | -2.023💻 Calculated |
| SMILES | CC1=CCC(CC1)C(C)(C)OC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 1.9 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | citrusearthyfloralgrapefruitspicywoody• leffingwell |
| Functional Groups | etheralkene💻 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: DTXSID9041819
Physical Properties
| Molecular Weight | 168.28 g/mol🔬 EPA CompTox |
| Density | 0.902 g/cm^3🔬 EPA CTX |
| Boiling Point | 222.2 °C🔬 EPA CTX |
| Melting Point | -23.759 °C📊 OPERA |
| Flash Point | 79 °C🔬 EPA CTX |
| Refractive Index | 1.458 Dimensionless📊 OPERA |
| Molar Volume | 190.34 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.5 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.281 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.281 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.01 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.074 mmHg🔬 EPA CTX |
| Viscosity | 2.279 cP📊 OPERA |
| Surface Tension | 27.659 dyn/cm📊 OPERA |
| Thermal Conductivity | 113.199 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 | 0 count💻 Computed |
| Molar Refractivity | 51.918 cm^3/mol📊 OPERA |
| Polarizability | 20.582 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.
