Benzeneacetonitrile, a-butylidene-, (Z) (CAS 130786-09-3) — Woody Top to Heart Note Fragrance Ingredient
Benzeneacetonitrile, a-butylidene-, (Z)
CAS 130786-09-3
What Is Benzeneacetonitrile, a-butylidene-, (Z)?
Benzeneacetonitrile, a-butylidene-, (Z) is a synthetic fragrance ingredient used in perfumery to add unique aromatic qualities. While not commonly encountered in everyday products, it may appear in niche fragrances. This compound matters because it contributes to complex scent profiles, offering perfumers a tool to create distinctive olfactory experiences that stand out in high-end formulations.
Safety Profile
USE WITH AWARENESSWhat Does Benzeneacetonitrile, a-butylidene-, (Z) Smell Like?
Benzeneacetonitrile, a-butylidene-, (Z) presents a sharp, aromatic profile with nuances of almond and spice. Its top note is penetrating, evolving into a heart with green, slightly floral undertones. The dry-down reveals a lingering, woody-resinous character, making it ideal for adding depth and complexity to fragrances. Its unique profile works well in modern, avant-garde compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to create a bold, unconventional top note that contrasts with floral heart notes.
Adds a mysterious, resinous edge to the woody base, enhancing longevity.
2D Molecular Structure
SMILES: CCC\C=C(/C#N)C1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Benzeneacetonitrile, a-butylidene-, (Z) is a synthetic nitrile compound with a butylidene group. Its structure allows for versatile interactions with other fragrance molecules. Synthesis typically involves condensation reactions, though specific routes are proprietary. The (Z)-configuration contributes to its distinct olfactory properties.
Physical & Chemical Properties
| Boiling Point | Data not available |
|---|---|
| Density | Data not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used sparingly for impact |
| Functional Fragrance | 0.1-1% | Up to 2% | Adds complexity to bases |
Classic Accords
Tip: Use in trace amounts to avoid overpowering other notes.
Alternatives & Comparisons
A simpler nitrile with a sharper, more linear profile, suitable for cleaner fragrances.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions identified. Always check latest amendments.
RIFM Assessment
Safety assessment pending or not publicly available.
Sustainability
As a synthetic ingredient, its environmental impact depends on production methods. Sourcing is typically petroleum-based, with efforts needed to explore greener synthesis routes.
Explore Benzeneacetonitrile, a-butylidene-, (Z)
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References
- PubChem Compound Summary PubChem
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 130786-09-3Physical Properties
| Molecular Weight | 171.24 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.4🔬 PubChem |
| Boiling Point | 277 °C🔬 EPA CompTox |
| Vapor Pressure | 0.049 mmHg @ 25°C📊 OPERA |
| Flash Point | 127.6 °C🔬 EPA CompTox |
| Involatility Index | 0.004💻 Calculated |
| log Kp (skin permeability) | -1.331💻 Calculated |
| SMILES | CCCC=C(C#N)C1=CC=CC=C1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | greenwoody• leffingwell |
| Functional Groups | alkenearomatic💻 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: DTXSID50893843
Physical Properties
| Molecular Weight | 171.243 g/mol🔬 EPA CompTox |
| Density | 1.022 g/cm^3📊 OPERA |
| Boiling Point | 287.1 °C📊 OPERA |
| Melting Point | 47.549 °C📊 OPERA |
| Flash Point | 137.89 °C📊 OPERA |
| Refractive Index | 1.53 Dimensionless📊 OPERA |
| Molar Volume | 176.67 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.881 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.881 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.881 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.36 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.026 mmHg📊 OPERA |
| Surface Tension | 37.855 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 | 3 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 54.597 cm^3/mol📊 OPERA |
| Polarizability | 21.644 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.
