2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester (CAS 6197-30-4) — Balsamic Base Note Fragrance Ingredient
2-_Propenoic acid, 2-_cyano-_3,_3-_diphenyl-_, 2-_ethylhexyl ester
CAS 6197-30-4
What Is 2-_Propenoic acid, 2-_cyano-_3,_3-_diphenyl-_, 2-_ethylhexyl ester?
2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester is a synthetic fragrance ingredient primarily used in industrial applications and niche perfumery. It’s encountered in specialty cosmetic formulations and some avant-garde fragrances. This compound is valued for its ability to contribute unique olfactory effects that can’t be achieved with natural materials alone, making it important for creating innovative scent profiles in modern perfumery.
Safety Profile
PROFESSIONAL USEWhat Does 2-_Propenoic acid, 2-_cyano-_3,_3-_diphenyl-_, 2-_ethylhexyl ester Smell Like?
This synthetic molecule offers a complex olfactory profile with sharp, almost metallic top notes that evolve into a dense, resinous heart. The dry-down reveals surprising facets – imagine the waxy density of old books combined with the faintest whisper of burnt rubber, softened by an unexpected fruity undertone. Its persistence is remarkable, clinging to skin with an almost adhesive quality that perfumers can leverage for experimental compositions.
2D Molecular Structure
SMILES: CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This acrylate ester derivative belongs to the cyanoacrylate family, synthesized through esterification of diphenylcyanoacrylic acid with 2-ethylhexanol. The diphenyl groups create significant steric hindrance, influencing both its physical properties and olfactory characteristics. While not found in nature, its molecular architecture shares similarities with some plant-derived resin components, explaining certain facets of its complex odor profile.
Physical & Chemical Properties
| Appearance | Viscous liquid |
|---|---|
| Color | Pale yellow to amber |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Used as an exotic base note |
| Functional Fragrance | 0.01-0.1% | Up to 0.5% | Industrial applications |
Classic Accords
Tip: Use with extreme moderation – this material can overwhelm compositions at levels above 0.5%.
Alternatives & Comparisons
Offers similar cyano-acrylate characteristics with slightly higher volatility and less tenacity in the dry-down.
A more soluble variant that maintains the core odor profile while improving blendability in alcohol bases.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA, but usage should follow general acrylate safety guidelines.
RIFM Assessment
No RIFM assessment available – treat as requiring full safety evaluation before commercial use.
Sustainability
As a purely synthetic material, this compound avoids natural resource depletion but requires careful consideration of its petrochemical origins. The manufacturing process involves multiple steps with moderate energy requirements. While not biodegradable, its extremely low usage levels in fragrance minimize environmental impact.
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References
- Chemical Abstracts Service (2023). Substance details for CAS 6197-30-4. CAS Registry
- EPA Substance Registry Services (2023). Substance details. EPA SRS
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID9025299
Physical Properties
| Molecular Weight | 361.485 g/mol🔬 EPA CompTox |
| Density | 1.051 g/cm^3🔬 EPA CTX |
| Boiling Point | 442.316 °C📊 OPERA |
| Melting Point | -9.95 °C🔬 EPA CTX |
| Flash Point | 234 °C🔬 EPA CTX |
| Refractive Index | 1.546 Dimensionless📊 OPERA |
| Molar Volume | 342.462 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 6.1 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 6.074 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 6.074 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 11.74 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 | 41.549 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 50.09 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 9 count💻 Computed |
| Aromatic Rings | 2 count💻 Computed |
| Molar Refractivity | 108.368 cm^3/mol📊 OPERA |
| Polarizability | 42.96 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.
