1-Formyl-1-methyl-4-(4-methyl-pentyl)-3-cyclohexene (CAS 66327-54-6) — Woody Heart Note Fragrance Ingredient
1-Formyl-1-methyl-4-(4-methyl-pentyl)-3-cyclohexene
CAS 66327-54-6
What Is 1-Formyl-1-methyl-4-(4-methyl-pentyl)-3-cyclohexene?
1-Formyl-1-methyl-4-(4-methyl-pentyl)-3-cyclohexene is a synthetic fragrance ingredient used in perfumery to add unique woody and floral nuances. Consumers might encounter it in niche fragrances where complex, modern accords are desired. This molecule matters because it offers perfumers a versatile building block for creating contemporary scent profiles that balance freshness with depth, often used to enhance longevity and diffusion in modern compositions.
Safety Profile
USE WITH AWARENESSWhat Does 1-Formyl-1-methyl-4-(4-methyl-pentyl)-3-cyclohexene Smell Like?
This synthetic molecule presents a intriguing duality: opening with a crisp, slightly green aldehydic burst reminiscent of crushed stems, then unfolding into a heart of warm, woody-amber tones with a subtle floral undertone. The dry-down reveals a smooth, velvety texture with faintly musky nuances, behaving like a chameleon that adapts to both fresh and oriental compositions. Its tenacity is moderate, acting as a bridge between top and heart notes while contributing a sophisticated structural element to fragrances.
2D Molecular Structure
SMILES: CC(C)CCCC1=CCC(C)(CC1)C=O
Chemistry, Properties & Perfumer Guide
The Chemistry
1-Formyl-1-methyl-4-(4-methyl-pentyl)-3-cyclohexene belongs to the cyclohexene derivative class, specifically an α,β-unsaturated aldehyde. These structures are prized in perfumery for their reactivity and odor potency. The molecule features both formyl and alkyl substituents on a cyclohexene ring, creating a balance between polar and non-polar regions that influences both its olfactory character and performance. While specific synthesis routes are proprietary, compounds in this class are typically prepared through controlled oxidation or hydroformylation of corresponding olefin precursors.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor Strength | Medium to strong |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as modifier in woody-floral accords |
| Functional Fragrance | 0.1-0.5% | Up to 1% | For diffusion enhancement |
| Home Care | 0.01-0.1% | Up to 0.2% | Used sparingly for depth |
Classic Accords
Tip: Use with citrus top notes to prevent the aldehydic character from becoming too sharp.
Alternatives & Comparisons
Offers similar floral-woody character but with more pronounced lily-of-the-valley notes, preferred when a cleaner floral effect is desired.
Provides stronger floral aldehydic impact, useful when greater diffusion is needed in the floral direction.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
No specific RIFM assessment found for this material.
Sustainability
As a synthetic material, this compound is produced through controlled chemical processes with consistent quality and minimal batch variation. While not derived from renewable resources, its synthesis can be optimized for atom economy and energy efficiency. The environmental impact is comparable to other specialty fragrance chemicals, with proper handling minimizing waste streams.
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Ingredient Data Sheet
CAS 66327-54-6Physical Properties
| Molecular Weight | 208.34 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.8🔬 PubChem |
| Boiling Point | 249 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0224 mmHg @ 25°C📊 OPERA |
| Flash Point | 97.4 °C🔬 EPA CompTox |
| Involatility Index | 0.0017💻 Calculated |
| log Kp (skin permeability) | -1.273💻 Calculated |
| SMILES | CC(C)CCCC1=CCC(CC1)(C)C=O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 3.5 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | aldehydealkene💻 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: DTXSID9052345
Physical Properties
| Molecular Weight | 208.345 g/mol🔬 EPA CompTox |
| Density | 0.893 g/cm^3📊 OPERA |
| Boiling Point | 261.171 °C📊 OPERA |
| Melting Point | 15.95 °C📊 OPERA |
| Flash Point | 99.704 °C📊 OPERA |
| Refractive Index | 1.497 Dimensionless📊 OPERA |
| Molar Volume | 226.715 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.608 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.608 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.608 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.88 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.01 mmHg📊 OPERA |
| Viscosity | 4.908 cP📊 OPERA |
| Surface Tension | 30.971 dyn/cm📊 OPERA |
| Thermal Conductivity | 129.15 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 66.309 cm^3/mol📊 OPERA |
| Polarizability | 26.287 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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