Benzoic acid, 2-[[[3-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl]methylene]amino],methyl ester (CAS 68039-34-9) — Woody Middle to base Note Fragrance Ingredient
Benzoic acid, 2-[[[3-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl]methylene]amino],methyl ester
CAS 68039-34-9
What Is Benzoic acid, 2-[[[3-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl]methylene]amino],methyl ester?
This synthetic fragrance ingredient is a specialized chemical used in modern perfumery to create unique scent profiles. Consumers might encounter it in niche or avant-garde fragrances where unconventional notes are desired. As a synthetic molecule, it allows perfumers to achieve effects that natural ingredients cannot replicate precisely, contributing to innovative scent designs that push creative boundaries.
Safety Profile
USE WITH AWARENESSWhat Does Benzoic acid, 2-[[[3-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl]methylene]amino],methyl ester Smell Like?
This synthetic molecule offers a complex olfactory profile with woody-ambery undertones and a subtle floral nuance. Initially presenting with a crisp, slightly medicinal top note, it evolves into a heart of warm, resinous character reminiscent of aged woods. The dry-down reveals a persistent musky-balsamic quality that adds depth and longevity to fragrance compositions.
2D Molecular Structure
SMILES: COC(=O)C1=CC=CC=C1N=CC1CCC=C(CCCC(C)(C)O)C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This benzoic acid derivative belongs to the class of Schiff base compounds, characterized by their imine functional group (-C=N-). The molecule features a cyclohexene ring system substituted with a hydroxy-methylpentyl group, contributing to its complex odor profile. While specific synthesis routes are proprietary, it likely involves condensation reactions between appropriate aldehydes and amines under controlled conditions.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Molecular Weight | Not available |
| Boiling Point | Not available |
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as a modifier in woody compositions |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Adds depth to household products |
Classic Accords
Tip: Use in small quantities to enhance woody notes without overpowering the composition.
Alternatives & Comparisons
Provides similar woody-ambery characteristics with better understood safety profile.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions currently apply to this material.
RIFM Assessment
Full safety assessment data not currently available through RIFM.
Sustainability
As a synthetic material, this ingredient doesn’t rely on natural resources but requires energy-intensive chemical synthesis. The environmental impact depends on manufacturing processes and waste management at production facilities. Being a specialty chemical, it’s typically produced in controlled quantities to meet specific fragrance industry demands.
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Physicochemical Properties
DTXSID: DTXSID70867445
Physical Properties
| Molecular Weight | 343.467 g/mol🔬 EPA CompTox |
| Density | 1.057 g/cm^3📊 OPERA |
| Boiling Point | 421.208 °C📊 OPERA |
| Melting Point | 126.785 °C📊 OPERA |
| Flash Point | 233.668 °C📊 OPERA |
| Refractive Index | 1.536 Dimensionless📊 OPERA |
| Molar Volume | 322.088 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.295 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.333 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.15 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 10.87 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 | 37.711 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 58.89 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 7 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 100.356 cm^3/mol📊 OPERA |
| Polarizability | 39.784 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.
