N-[2-(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethylbenzenemethana minium benzoate (CAS 3734-33-6) — Citrus Heart Note Fragrance Ingredient
N-[2-(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethylbenzenemethana minium benzoate
CAS 3734-33-6
What Is N-[2-(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethylbenzenemethana minium benzoate?
This synthetic compound is a specialized ingredient primarily used in industrial fragrance applications. Consumers may encounter trace amounts in certain air fresheners or cleaning products. While not commonly found in fine fragrances, it serves as a building block for more complex scent molecules in professional perfumery.
Safety Profile
PROFESSIONAL USEWhat Does N-[2-(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethylbenzenemethana minium benzoate Smell Like?
2D Molecular Structure
SMILES: [O-]C(=O)C1=CC=CC=C1.CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This quaternary ammonium compound features a complex structure with benzene rings and diethylamino groups. As a synthetic molecule, it’s produced through multi-step organic synthesis involving alkylation and benzoylation reactions. The compound’s cationic nature makes it more suitable for functional applications than olfactive purposes in perfumery.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial | Trace | 0.1-1% | Intermediate chemical processing |
Classic Accords
Tip: Handle only in controlled laboratory environments with proper PPE.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not evaluated by IFRA – industrial chemical intermediate
RIFM Assessment
No RIFM evaluation available
Sustainability
This synthetic compound is produced through petrochemical routes with standard industrial safety protocols. Environmental impact is managed through controlled manufacturing processes and waste stream treatment.
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Ingredient Data Sheet
CAS 3734-33-6Physical Properties
| Molecular Weight | 446.6 g/mol🔬 PubChem |
| Boiling Point | 369 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 100 °C🔬 EPA CompTox |
| SMILES | CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| 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: DTXSID8034376
Physical Properties
| Molecular Weight | 446.591 g/mol🔬 EPA CompTox |
| Density | 0.54 g/cm^3🔬 EPA CTX |
| Boiling Point | 369 °C📊 OPERA |
| Melting Point | 166.667 °C🔬 EPA CTX |
| Flash Point | 100 °C🔬 EPA CTX |
Partition & Solubility
| LogP (Octanol-Water) | 2.131 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 0.17 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 0.72 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 10.51 Log10 unitless📊 OPERA |
| Water Solubility | 0.095 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 69.23 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 8 count💻 Computed |
| Aromatic Rings | 3 count💻 Computed |
| Molar Refractivity | 131.67 cm^3/mol💻 Computed |
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.
