Benzoic acid, 2-hydroxy-, (3Z)-1-methyl-3-hexen-1-yl ester (CAS 873888-84-7) — Floral Middle Note Fragrance Ingredient
Benzoic acid, 2-hydroxy-, (3Z)-1-methyl-3-hexen-1-yl ester
CAS 873888-84-7
What Is Benzoic acid, 2-hydroxy-, (3Z)-1-methyl-3-hexen-1-yl ester?
This synthetic ester is a specialized fragrance ingredient used in modern perfumery. It’s found in niche fragrances where unique molecular structures create distinctive scent profiles. The ingredient matters because it represents cutting-edge perfumery techniques that push beyond traditional natural materials, offering novel olfactory experiences.
Safety Profile
USE WITH AWARENESSWhat Does Benzoic acid, 2-hydroxy-, (3Z)-1-methyl-3-hexen-1-yl ester Smell Like?
This ester delivers a complex aromatic character with fruity-floral facets. The opening presents a crisp, slightly green nuance reminiscent of unripe berries, evolving into a heart with subtle rosy undertones. The dry-down reveals a soft, powdery muskiness with lingering woody accents. The overall effect is modern and sophisticated, with excellent diffusion properties.
2D Molecular Structure
SMILES: CC\C=C/CC(C)OC(=O)C1=C(O)C=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This ester belongs to the class of salicylate derivatives, combining a benzoic acid moiety with a hexenyl alcohol group. The Z-configuration at the 3-position creates specific stereochemical properties that influence its odor characteristics. Synthesized through esterification reactions, this material represents modern fragrance chemistry’s ability to create novel scent molecules with precise structural control.
Physical & Chemical Properties
| Molecular Weight | Not available |
|---|---|
| Boiling Point | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Modern floral-fruity compositions |
| Functional Fragrance | 0.1-0.5% | Up to 1% | For subtle floral enhancement |
Classic Accords
Tip: Use as a modifier in floral compositions to add dimensionality and modern character.
Alternatives & Comparisons
A more common salicylate ester with similar floral-green character but less fruity nuance.
Widely used floral modifier with better safety profile but different odor characteristics.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
Full safety assessment not yet completed by RIFM.
Sustainability
As a synthetic material, this ester avoids natural resource depletion concerns. Its environmental impact depends on manufacturing processes and energy inputs, which are proprietary information. Future sustainability improvements may focus on green chemistry synthesis routes.
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Ingredient Data Sheet
CAS 873888-84-7Physical Properties
| Molecular Weight | 234.29 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.5🔬 PubChem |
| Boiling Point | 282.4 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0016 mmHg @ 25°C📊 OPERA |
| Flash Point | 153 °C🔬 EPA CompTox |
| Involatility Index | 0.0001💻 Calculated |
| log Kp (skin permeability) | -0.934💻 Calculated |
| SMILES | CCC=CCC(C)OC(=O)C1=CC=CC=C1O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 6.6 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | esterphenoletheralkenearomatic💻 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: DTXSID70889223
Physical Properties
| Molecular Weight | 234.295 g/mol🔬 EPA CompTox |
| Density | 1.037 g/cm^3🔬 EPA CTX |
| Boiling Point | 282.4 °C🔬 EPA CTX |
| Melting Point | 37.553 °C📊 OPERA |
| Flash Point | 153 °C🔬 EPA CTX |
| Refractive Index | 1.531 Dimensionless📊 OPERA |
| Molar Volume | 218.788 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.036 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.035 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.989 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.8 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.002 mmHg🔬 EPA CTX |
| Viscosity | 20.585 cP📊 OPERA |
| Surface Tension | 38.03 dyn/cm📊 OPERA |
| Thermal Conductivity | 142.896 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 46.53 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 67.721 cm^3/mol📊 OPERA |
| Polarizability | 26.847 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.
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