Methyl 2-[(2-methylundecylidene)amino]benzoate (CAS 67800-80-0) — Floral Heart Note Fragrance Ingredient
Methyl 2-[(2-methylundecylidene)amino]benzoate
CAS 67800-80-0
What Is Methyl 2-[(2-methylundecylidene)amino]benzoate?
Methyl 2-[(2-methylundecylidene)amino]benzoate is a synthetic fragrance ingredient primarily used in perfumery. It is not commonly encountered in everyday products but may appear in niche or artisanal fragrances. This compound contributes unique olfactory characteristics that are valued by perfumers for creating distinctive scent profiles.
Safety Profile
USE WITH AWARENESSWhat Does Methyl 2-[(2-methylundecylidene)amino]benzoate Smell Like?
Methyl 2-[(2-methylundecylidene)amino]benzoate offers a complex olfactory profile with a blend of floral, slightly woody, and ambery nuances. The top note presents a subtle, almost metallic sharpness that quickly evolves into a heart of warm, slightly powdery florals. The dry-down reveals a lingering, soft muskiness with hints of benzoin-like sweetness. Its character is both elegant and mysterious, making it a favorite for creating depth in modern fragrances.
2D Molecular Structure
SMILES: CCCCCCCCCC(C)C=NC1=CC=CC=C1C(=O)OC
Chemistry, Properties & Perfumer Guide
The Chemistry
Methyl 2-[(2-methylundecylidene)amino]benzoate is a synthetic ester with a complex structure featuring both aromatic and aliphatic components. It is synthesized through the condensation of methyl anthranilate with 2-methylundecanal, followed by esterification. The molecule’s unique geometry contributes to its distinctive odor profile, with the aromatic ring providing stability and the aliphatic chain adding depth and longevity.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Adds depth and complexity |
| Functional Fragrance | 0.5-1% | Up to 2% | Used sparingly for subtle effects |
Classic Accords
Tip: Use in small quantities to enhance floral and woody accords without overpowering other notes.
Alternatives & Comparisons
A simpler ester with similar floral characteristics but less complexity and depth.
Offers a more pronounced floral-jasminic character with good tenacity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions identified.
RIFM Assessment
Limited RIFM assessment data available; use with caution pending further studies.
Sustainability
As a synthetic compound, Methyl 2-[(2-methylundecylidene)amino]benzoate is produced in controlled laboratory settings, minimizing environmental impact compared to some natural extracts. Its synthesis can be optimized for reduced waste and energy consumption, aligning with modern green chemistry principles.
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Physicochemical Properties
DTXSID: DTXSID40867331
Physical Properties
| Molecular Weight | 317.473 g/mol🔬 EPA CompTox |
| Density | 0.951 g/cm^3📊 OPERA |
| Boiling Point | 380.916 °C📊 OPERA |
| Melting Point | 36.746 °C📊 OPERA |
| Flash Point | 166.276 °C📊 OPERA |
| Refractive Index | 1.496 Dimensionless📊 OPERA |
| Molar Volume | 331.908 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 7.159 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 7.047 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 7.159 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.72 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 | 32.717 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 38.66 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 11 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 96.912 cm^3/mol📊 OPERA |
| Polarizability | 38.419 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.
