Benzoic acid, 2-((3-(1,3-benzodioxol-5-yl)-2-methylpropylidene)amino)-, methyl ester (CAS 111753-60-7) — Spicy Unknown Note Fragrance Ingredient
Benzoic acid, 2-((3-(1,3-benzodioxol-5-yl)-2-methylpropylidene)amino)-, methyl ester
CAS 111753-60-7
What Is Benzoic acid, 2-((3-(1,3-benzodioxol-5-yl)-2-methylpropylidene)amino)-, methyl ester?
This synthetic fragrance compound is rarely encountered by consumers directly, but may appear in niche perfumes as a specialty ingredient. It belongs to a class of aromatic chemicals designed to create unique olfactory effects. While not widely used, such ingredients allow perfumers to craft distinctive scent signatures that stand out in luxury and artistic fragrance compositions.
Safety Profile
USE WITH AWARENESSWhat Does Benzoic acid, 2-((3-(1,3-benzodioxol-5-yl)-2-methylpropylidene)amino)-, methyl ester Smell Like?
No specific odor profile available for this rare synthetic compound. Based on its chemical structure, it may exhibit complex aromatic characteristics with potential spicy, woody, or balsamic nuances. The benzodioxole moiety suggests possible herbal or anisic facets, while the ester group could contribute subtle fruity undertones. Performance would depend heavily on concentration and blending with other materials.
2D Molecular Structure
SMILES: COC(=O)C1=CC=CC=C1N=CC(C)CC1=CC2=C(OCO2)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This specialized synthetic molecule features a benzodioxole aromatic system connected to a methylpropylideneamino benzoate ester structure. The 1,3-benzodioxole moiety is notable for its presence in natural compounds like safrole. Synthesis would likely involve multi-step reactions including esterification and condensation steps. The methylene bridge and ester group create potential sites for metabolic breakdown.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|
Classic Accords
Tip: Conduct small-scale trials to assess odor profile and blending behavior before large-scale use.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions found for this material.
RIFM Assessment
No RIFM assessment data available for this compound.
Sustainability
As a synthetic material, production would involve petrochemical feedstocks and organic synthesis processes. Environmental impact depends on manufacturing practices and waste management. Being a specialty chemical, production volumes are likely small with limited ecological footprint compared to high-volume fragrance ingredients.
Explore Benzoic acid, 2-((3-(1,3-benzodioxol-5-yl)-2-methylpropylidene)amino)-, methyl ester
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Physicochemical Properties
DTXSID: DTXSID60869413
Physical Properties
| Molecular Weight | 325.364 g/mol🔬 EPA CompTox |
| Density | 1.215 g/cm^3📊 OPERA |
| Boiling Point | 426.857 °C📊 OPERA |
| Melting Point | 99.947 °C📊 OPERA |
| Flash Point | 208.091 °C📊 OPERA |
| Refractive Index | 1.576 Dimensionless📊 OPERA |
| Molar Volume | 272.617 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.831 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.816 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.806 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 10.18 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 |
| Surface Tension | 41.383 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 57.12 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 5 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 2 count💻 Computed |
| Molar Refractivity | 90.166 cm^3/mol📊 OPERA |
| Polarizability | 35.745 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.
