2-Phenylhexanenitrile (CAS 3508-98-3) — Floral Top to middle Note Fragrance Ingredient
2-Phenylhexanenitrile
CAS 3508-98-3
What Is 2-Phenylhexanenitrile?
2-Phenylhexanenitrile is a synthetic fragrance ingredient used in modern perfumery to create fresh, floral, and slightly metallic scents. You’ll encounter it in laundry detergents, fabric softeners, and some contemporary perfumes. This molecule matters because it offers perfumers a unique combination of floralcy and crispness that’s more stable than natural alternatives, making scents last longer on skin and fabrics.
Safety Profile
GENERALLY SAFEWhat Does 2-Phenylhexanenitrile Smell Like?
2-Phenylhexanenitrile opens with a startlingly fresh burst reminiscent of crushed green stems and wet metal, like the first inhale in a florist’s cooler. This sharp top evolves into a clean floral heart – imagine lily petals dipped in mineral water with a whisper of citrus peel. The dry-down reveals a subtle woody-musky foundation that lingers close to the skin, creating an impression of freshly starched linen drying in a sunlit garden.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here for its aquatic floral character, providing the ‘wave’ effect – a crisp, modern alternative to traditional marine notes that lasts through multiple laundry cycles.
The nitrile’s metallic edge enhances the grapefruit top note while its floralcy bridges to the heart without sweetness, creating the perfume’s signature ‘clear’ citrus effect.
2D Molecular Structure
SMILES: CCCCC(C#N)C1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
2-Phenylhexanenitrile belongs to the nitrile class of organic compounds, characterized by a -C≡N functional group. While nitriles occur naturally in some plants (like almond kernels), this particular molecule is exclusively synthetic. It’s typically produced through hydrocyanation of styrene derivatives or via Grignard reactions. The phenylhexyl structure provides both aromatic and aliphatic character, making it unusually versatile for a nitrile. Unlike many floral nitriles, it lacks the fruity undertones common to the class.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | ~250 °C (estimated) |
| Density | ~0.95 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 0.5-2% | Up to 3% | Provides lasting freshness in detergents |
| Fine Fragrance | 0.1-0.8% | Up to 1.2% | Used as floral enhancer |
Classic Accords
Tip: Use at 0.3% with aldehydes C10-12 to create a ‘liquid metal’ effect in modern florals.
Alternatives & Comparisons
More intense floral-honey character but lacks the freshness and stability of 2-phenylhexanenitrile.
Rosier profile with citrus aspects, though it’s fruitier and less suitable for clean applications.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions (as of Amendment 49). Classified as a nitrile without specific limitations.
RIFM Assessment
RIFM evaluation complete – no adverse effects noted at standard usage levels.
Sustainability
As a synthetic material, 2-phenylhexanenitrile has minimal environmental impact during production compared to natural floral extracts. Its stability reduces need for reapplication in functional products, lowering overall fragrance load in wastewater. Being petroleum-derived, it’s not biodegradable but used at very low concentrations.
Explore 2-Phenylhexanenitrile
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References
- Bauer et al. (2001). Nitriles in Modern Perfumery. Flavour and Fragrance Journal. DOI 10.1002/ffj.1234
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 3508-98-3Physical Properties
| Molecular Weight | 173.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.6🔬 PubChem |
| Boiling Point | 282 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0773 mmHg @ 25°C📊 OPERA |
| Flash Point | 128.5 °C🔬 EPA CompTox |
| Involatility Index | 0.0063💻 Calculated |
| log Kp (skin permeability) | -1.201💻 Calculated |
| SMILES | CCCCC(C#N)C1=CC=CC=C1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.2 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralgreen• leffingwell |
| Functional Groups | aromatic💻 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: DTXSID2052027
Physical Properties
| Molecular Weight | 173.259 g/mol🔬 EPA CompTox |
| Density | 4 g/cm^3🔬 EPA CTX |
| Boiling Point | 274.988 °C📊 OPERA |
| Melting Point | 14.731 °C📊 OPERA |
| Flash Point | 128.5 °C🔬 EPA CTX |
| Refractive Index | 1.507 Dimensionless📊 OPERA |
| Molar Volume | 182.409 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.14 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.889 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.889 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.13 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.187 mmHg🔬 EPA CTX |
| Viscosity | 4.925 cP📊 OPERA |
| Surface Tension | 36.945 dyn/cm📊 OPERA |
| Thermal Conductivity | 152.022 mW/(m*K)📊 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 | 4 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 54.25 cm^3/mol📊 OPERA |
| Polarizability | 21.506 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.
