Benzoic acid, 2-[[[4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methylene]amino]-, methyl ester (CAS 93894-30-5) — Woody Base Note Fragrance Ingredient
Benzoic acid, 2-[[[4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methylene]amino]-, methyl ester
CAS 93894-30-5
What Is Benzoic acid, 2-[[[4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methylene]amino]-, methyl ester?
Benzoic acid derivatives are synthetic fragrance ingredients often found in perfumes and household products. They provide long-lasting woody-ambery notes that anchor floral compositions. These molecules matter because they offer cost-effective alternatives to natural ambergris while being more consistent in quality. Their stability makes them workhorse ingredients for mass-market fragrances.
Safety Profile
USE WITH AWARENESSWhat Does Benzoic acid, 2-[[[4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methylene]amino]-, methyl ester Smell Like?
This benzoate ester delivers a complex interplay of warm amber and dry woods with subtle animalic undertones. Initially presenting a sharp, almost medicinal aromatic character, it quickly mellows into a creamy sandalwood-like heart. The dry-down reveals remarkable tenacity, leaving a soft skin-scent reminiscent of sun-warmed driftwood with faint salty nuances.
2D Molecular Structure
SMILES: COC(=O)C1=CC=CC=C1N=CC1CCC(CCC=C(C)C)=CC1
Chemistry, Properties & Perfumer Guide
The Chemistry
A synthetic benzoic acid derivative belonging to the class of aryl-substituted unsaturated esters. Manufactured through Friedel-Crafts acylation followed by esterification. The conjugated double bond system contributes to both stability and odor characteristics. No natural occurrence has been documented for this specific molecule.
Physical & Chemical Properties
| Molecular Weight | ~300 g/mol (estimate) |
|---|---|
| Boiling Point | >250°C (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Fixative for amber accords |
| Functional Fragrances | 0.5-1% | Up to 2% | Background woody note |
Classic Accords
Tip: Best added during the alcohol phase for optimal dissolution in ethanol-based perfumes.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted under IFRA standards.
GHS Classification
RIFM Assessment
Under review by RIFM for comprehensive safety assessment.
Sustainability
Synthesized from petrochemical precursors with moderate environmental impact. No known biodegradability issues but persistent in aquatic systems. Preferred over animal-derived ambergris for ethical sourcing.
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References
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 93894-30-5Physical Properties
| Molecular Weight | 325.4 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.7🔬 PubChem |
| Boiling Point | 350 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 171.5 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.348💻 Calculated |
| SMILES | CC(=CCCC1=CCC(CC1)C=NC2=CC=CC=C2C(=O)OC)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| Functional Groups | esteretheralkenearomatic💻 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: DTXSID301132916
Physical Properties
| Molecular Weight | 325.452 g/mol🔬 EPA CompTox |
| Density | 1.02 g/cm^3📊 OPERA |
| Boiling Point | 402.567 °C📊 OPERA |
| Melting Point | 78.854 °C📊 OPERA |
| Flash Point | 179.868 °C📊 OPERA |
| Refractive Index | 1.532 Dimensionless📊 OPERA |
| Molar Volume | 319.458 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 6.167 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.64 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 6.141 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.82 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 | 35.107 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 | 6 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 98.971 cm^3/mol📊 OPERA |
| Polarizability | 39.235 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.
