3-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde (CAS 52475-89-5) — Green Middle Note Fragrance Ingredient
3-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
CAS 52475-89-5
What Is 3-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde?
3-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde is a synthetic fragrance ingredient used in perfumery. It’s found in various consumer products like fine fragrances and personal care items. This aldehyde contributes unique olfactory properties that enhance modern scent compositions.
Safety Profile
USE WITH AWARENESSWhat Does 3-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde Smell Like?
This aldehyde delivers a complex olfactory profile with green, citrusy top notes that evolve into a woody, slightly floral heart. The dry-down reveals subtle balsamic undertones with a clean, modern character. Its scent resembles crushed leaves with a hint of citrus peel, transitioning to a soft woody-amber background.
2D Molecular Structure
SMILES: CC(C)=CCCC1=CCCC(C1)C=O
Chemistry, Properties & Perfumer Guide
The Chemistry
3-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde belongs to the class of unsaturated aldehydes. It’s synthesized through Diels-Alder reactions or oxidation of corresponding alcohols. The molecule features both cyclohexene and isoprenoid structural elements, contributing to its unique olfactory properties. The conjugated system influences its reactivity and scent characteristics.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Used as green-modifier |
| Personal Care | 0.5-1% | Up to 2% | Provides freshness |
Classic Accords
Tip: Use in trace amounts to add green complexity without overwhelming the composition.
Alternatives & Comparisons
Offers similar green floral character with better stability in alkaline formulations.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions. General aldehyde precautions apply.
RIFM Assessment
Limited safety data available. Recommended to use within standard fragrance industry guidelines.
Sustainability
As a synthetic material, this aldehyde offers consistent quality and reduces pressure on natural resources. Production can be optimized for minimal environmental impact through green chemistry principles.
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Ingredient Data Sheet
CAS 52475-89-5Physical Properties
| Molecular Weight | 192.3 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3🔬 PubChem |
| Boiling Point | 254 °C🔬 EPA CompTox |
| Vapor Pressure | 0.1549 mmHg @ 25°C📊 OPERA |
| Flash Point | 96.1 °C🔬 EPA CompTox |
| Involatility Index | 0.012💻 Calculated |
| log Kp (skin permeability) | -1.743💻 Calculated |
| SMILES | CC(=CCCC1=CCCC(C1)C=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 1.5 / 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: DTXSID1052161
Physical Properties
| Molecular Weight | 192.302 g/mol🔬 EPA CompTox |
| Density | 0.933 g/cm^3📊 OPERA |
| Boiling Point | 263.245 °C📊 OPERA |
| Melting Point | 11.378 °C📊 OPERA |
| Flash Point | 109.999 °C📊 OPERA |
| Refractive Index | 1.524 Dimensionless📊 OPERA |
| Molar Volume | 201.331 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.977 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.977 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.977 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.9 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.055 mmHg📊 OPERA |
| Viscosity | 3.597 cP📊 OPERA |
| Surface Tension | 32.133 dyn/cm📊 OPERA |
| Thermal Conductivity | 135.952 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 | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 61.638 cm^3/mol📊 OPERA |
| Polarizability | 24.435 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.
