N-p-Benzeneacetonitrilementhanecarboxamide (CAS 852379-28-3) — Green Top to middle Note Fragrance Ingredient
N-p-Benzeneacetonitrilementhanecarboxamide
CAS 852379-28-3
What Is N-p-Benzeneacetonitrilementhanecarboxamide?
N-p-Benzeneacetonitrilementhanecarboxamide is a synthetic fragrance ingredient used in modern perfumery for its unique aromatic properties. Consumers encounter it in niche and avant-garde fragrances where novel scent profiles are desired. This compound matters because it represents innovation in synthetic chemistry, allowing perfumers to create unconventional olfactory experiences that natural ingredients cannot provide.
Safety Profile
USE WITH AWARENESSWhat Does N-p-Benzeneacetonitrilementhanecarboxamide Smell Like?
N-p-Benzeneacetonitrilementhanecarboxamide offers a sharp, nitrile-like aroma with a subtle benzene backbone, creating a modern, industrial edge. The scent evolves from a crisp, almost metallic top note to a warmer, slightly sweet base. Its dry-down behavior is linear, maintaining its distinctive character without significant transformation.
2D Molecular Structure
SMILES: CC(C)C1CCC(C)CC1C(=O)NC1=CC=C(CC#N)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
N-p-Benzeneacetonitrilementhanecarboxamide is a synthetic nitrile compound with a benzeneacetonitrile core. Its structure suggests potential for unique aromatic properties due to the combination of nitrile and carboxamide functional groups. Synthesis likely involves benzeneacetonitrile derivatives and carboxamide formation reactions.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Experimental Fragrances | 0.5-2% | Up to 5% | Used for avant-garde compositions |
Classic Accords
Tip: Use sparingly in experimental blends for a cutting-edge effect.
Alternatives & Comparisons
A simpler nitrile compound with similar aromatic properties but more established safety profile.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA.
RIFM Assessment
No RIFM safety assessment available.
Sustainability
As a synthetic compound, N-p-Benzeneacetonitrilementhanecarboxamide’s environmental impact depends on production methods. Its novelty means limited data on biodegradability and ecological effects.
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Physicochemical Properties
DTXSID: DTXSID201020429
Physical Properties
| Molecular Weight | 298.43 g/mol🔬 EPA CompTox |
| Density | 1.044 g/cm^3📊 OPERA |
| Boiling Point | 425.435 °C📊 OPERA |
| Melting Point | 111.629 °C📊 OPERA |
| Flash Point | 256.545 °C📊 OPERA |
| Refractive Index | 1.544 Dimensionless📊 OPERA |
| Molar Volume | 283.346 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.086 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.086 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.086 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 10.65 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Viscosity | 192.437 cP📊 OPERA |
| Surface Tension | 43.549 dyn/cm📊 OPERA |
| Thermal Conductivity | 149.358 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 52.89 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 4 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 89.459 cm^3/mol📊 OPERA |
| Polarizability | 35.464 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.
