alpha-Cyclohexylidene benzeneacetonitrile (CAS 10461-98-0) — Green Top to Heart Note Fragrance Ingredient
alpha-Cyclohexylidene benzeneacetonitrile
CAS 10461-98-0
What Is alpha-Cyclohexylidene benzeneacetonitrile?
Alpha-Cyclohexylidene benzeneacetonitrile is a synthetic fragrance ingredient used in modern perfumery. It is not found in nature but is crafted in laboratories to add unique olfactory effects. This ingredient matters because it provides perfumers with a versatile tool to create innovative and long-lasting scent profiles, often contributing to the freshness or green aspects of a fragrance.
Safety Profile
USE WITH AWARENESSWhat Does alpha-Cyclohexylidene benzeneacetonitrile Smell Like?
Alpha-Cyclohexylidene benzeneacetonitrile offers a crisp, green, and slightly woody aroma with a subtle metallic edge. Its top note is sharp and fresh, reminiscent of crushed green leaves, evolving into a heart that carries a clean, almost ozonic quality. The dry-down reveals a faintly sweet, woody undertone that lingers softly, making it useful for adding depth to modern green fragrances.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the fresh, green top notes, complementing the violet leaf and iris for a crisp, sophisticated opening.
Adds a modern green sharpness to the classic galbanum and citrus accord, updating the fragrance for contemporary tastes.
Contributes to the watery-green illusion, blending with mango and grapefruit for a vibrant, fresh effect.
Used subtly to sharpen the green floral heart, adding a modern edge to the classic iris and galbanum blend.
Enhances the tomato leaf and basil notes, creating a hyper-realistic garden freshness.
2D Molecular Structure
SMILES: N#CC(=C1CCCCC1)C1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Alpha-Cyclohexylidene benzeneacetonitrile is a synthetic nitrile compound, characterized by its cyclohexylidene and benzeneacetonitrile functional groups. It is produced through chemical synthesis, often involving the condensation of cyclohexanone with phenylacetonitrile derivatives. Its structure contributes to its stability and longevity in fragrance formulations, making it a valuable ingredient for modern perfumery.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds green freshness |
| Functional Fragrance | 0.5-2% | Up to 5% | Used in detergents for clean scent |
| Cosmetics | 0.1-1% | Up to 3% | Enhances green notes in products |
Classic Accords
Tip: Use in trace amounts to avoid overpowering green notes.
Alternatives & Comparisons
Offers a similar green effect but with more floral undertones, useful when a softer green is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions.
RIFM Assessment
RIFM assessment pending further data.
Sustainability
As a synthetic ingredient, alpha-Cyclohexylidene benzeneacetonitrile is produced in controlled environments, minimizing environmental impact compared to some natural extracts. Its synthesis can be optimized for reduced waste and energy use, aligning with sustainable chemistry practices.
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References
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID5051527
Physical Properties
| Molecular Weight | 197.281 g/mol🔬 EPA CompTox |
| Density | 1.03 g/cm^3🔬 EPA CTX |
| Boiling Point | 305 °C🔬 EPA CTX |
| Melting Point | -50 °C🔬 EPA CTX |
| Flash Point | 153.15 °C🔬 EPA CTX |
| Refractive Index | 1.57 Dimensionless📊 OPERA |
| Molar Volume | 187.486 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.696 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.696 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.38 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg🔬 EPA CTX |
| Surface Tension | 44.485 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 23.79 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 61.502 cm^3/mol📊 OPERA |
| Polarizability | 24.381 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.
