Methyl 2-(octylideneamino)benzoate (CAS 67801-44-9) — Floral Heart Note Fragrance Ingredient
Methyl 2-(octylideneamino)benzoate
CAS 67801-44-9
What Is Methyl 2-(octylideneamino)benzoate?
Methyl 2-(octylideneamino)benzoate is a synthetic fragrance ingredient used in perfumes and scented products. It contributes to complex floral and fruity accords. This molecule is valued for its ability to enhance longevity and add a subtle aromatic depth to fragrance compositions.
Safety Profile
USE WITH AWARENESSWhat Does Methyl 2-(octylideneamino)benzoate Smell Like?
Methyl 2-(octylideneamino)benzoate presents a delicate balance of floral and fruity nuances with a subtle aromatic undertone. Initially, it offers a bright, slightly citrusy top note that evolves into a heart of soft floralcy reminiscent of orange blossoms. The dry-down reveals a warm, slightly powdery character that blends seamlessly with woody and musky base notes, enhancing their longevity.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the magnolia accord, adding a subtle fruity-floral nuance that complements the natural floralcy.
Adds a modern twist to the classic floral bouquet, providing a fresh, slightly citrusy lift.
Contributes to the radiant floralcy, blending seamlessly with the ylang-ylang and rose notes.
Enhances the fruity-floral explosion, adding depth and longevity to the composition.
Used to bridge the citrus top notes with the woody base, adding a subtle floralcy.
2D Molecular Structure
SMILES: CCCCCCCC=NC1=C(C=CC=C1)C(=O)OC
Chemistry, Properties & Perfumer Guide
The Chemistry
Methyl 2-(octylideneamino)benzoate is a synthetic ester derived from benzoic acid. It belongs to the class of Schiff base derivatives, known for their stability and aromatic properties. The molecule features an octylideneamino group attached to the benzoate ester, contributing to its unique olfactory profile. Synthesis typically involves the condensation of methyl 2-aminobenzoate with octanal, followed by purification to achieve the desired fragrance quality.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Adds floral depth and longevity |
| Personal Care | 0.5-1.5% | Up to 2% | Used in soaps and lotions for subtle floralcy |
| Home Fragrance | 0.2-1% | Up to 1.5% | Enhances floral accords in candles and diffusers |
Classic Accords
Tip: Use in floral compositions to add a subtle fruity nuance and enhance longevity.
Alternatives & Comparisons
Offers a similar fruity-floral profile but with a more pronounced grape-like character.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions apply to Methyl 2-(octylideneamino)benzoate.
RIFM Assessment
RIFM has not published a specific safety assessment for this ingredient.
Sustainability
As a synthetic ingredient, Methyl 2-(octylideneamino)benzoate is produced through controlled chemical processes, minimizing environmental impact compared to some natural alternatives. Its synthesis can be optimized for reduced waste and energy consumption.
Explore Methyl 2-(octylideneamino)benzoate
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References
- PubChem Compound Summary for Methyl 2-(octylideneamino)benzoate PubChem
- IFRA Standards Library IFRA
- RIFM Fragrance Ingredient Safety Assessments RIFM
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 67801-44-9Physical Properties
| Molecular Weight | 261.36 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.4🔬 PubChem |
| Boiling Point | 307 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 151.5 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.17💻 Calculated |
| SMILES | CCCCCCCC=NC1=CC=CC=C1C(=O)OC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 12 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralsweet• leffingwell |
| Functional Groups | esteretheraromatic💻 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: DTXSID4070619
Physical Properties
| Molecular Weight | 261.365 g/mol🔬 EPA CompTox |
| Density | 1.051 g/cm^3📊 OPERA |
| Boiling Point | 345.933 °C📊 OPERA |
| Melting Point | 40.226 °C📊 OPERA |
| Flash Point | 162.348 °C📊 OPERA |
| Refractive Index | 1.498 Dimensionless📊 OPERA |
| Molar Volume | 268.441 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.897 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.695 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.892 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.08 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 | 33.719 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 | 8 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 78.661 cm^3/mol📊 OPERA |
| Polarizability | 31.183 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.
