Benzoic acid, 2-hydroxy-, 2-methylbutyl ester (CAS 51115-63-0) — Sweet Middle Note Fragrance Ingredient
Benzoic acid, 2-hydroxy-, 2-methylbutyl ester
CAS 51115-63-0
What Is Benzoic acid, 2-hydroxy-, 2-methylbutyl ester?
Benzoic acid, 2-hydroxy-, 2-methylbutyl ester is a synthetic aroma chemical used in perfumery for its fruity and floral characteristics. It’s found in some niche fragrances and specialty cosmetic products. This ester is valued for its ability to add longevity and subtle sweetness to fragrance compositions, making it useful in both fine fragrances and functional products like soaps and detergents.
Safety Profile
GENERALLY SAFEWhat Does Benzoic acid, 2-hydroxy-, 2-methylbutyl ester Smell Like?
This ester presents a delicate balance between fruity and floral notes, reminiscent of ripe strawberries with a hint of jasmine. The top note is slightly sharp with a citrusy edge, which quickly mellows into a sweet, berry-like heart. The dry-down reveals a soft, powdery character that blends seamlessly with other floral and woody notes, adding persistence without overpowering.
2D Molecular Structure
SMILES: CCC(C)COC(=O)C1=CC=CC=C1O
Chemistry, Properties & Perfumer Guide
The Chemistry
Benzoic acid, 2-hydroxy-, 2-methylbutyl ester is a synthetic ester derived from salicylic acid and 2-methylbutanol. Its molecular structure features an aromatic ring with a hydroxyl group and an ester linkage, contributing to its fruity-floral odor profile. The compound is typically synthesized via esterification reactions under controlled conditions to ensure purity and consistent olfactory properties.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Adds fruity-floral nuances |
| Functional Products | 0.5-1% | Up to 2% | Enhances longevity |
Classic Accords
Tip: Use sparingly to avoid overpowering other notes in the composition.
Alternatives & Comparisons
Similar floral-fruity profile but with a sharper, more medicinal edge. Useful when a brighter top note is needed.
Offers a smoother, more balsamic character with excellent blending properties for floral bases.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA.
RIFM Assessment
No specific RIFM assessment found for this compound.
Sustainability
As a synthetic material, its production involves controlled chemical processes with minimal environmental impact when properly managed. The ester’s stability contributes to fragrance longevity, potentially reducing the need for reapplication and overall product consumption.
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Physicochemical Properties
DTXSID: DTXSID3052145
Physical Properties
| Molecular Weight | 208.257 g/mol🔬 EPA CompTox |
| Density | 1.084 g/cm^3📊 OPERA |
| Boiling Point | 278.788 °C📊 OPERA |
| Melting Point | 33.601 °C📊 OPERA |
| Flash Point | 113.834 °C📊 OPERA |
| Refractive Index | 1.52 Dimensionless📊 OPERA |
| Molar Volume | 192.16 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.571 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.57 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.511 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.62 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.001 mmHg📊 OPERA |
| Viscosity | 20.28 cP📊 OPERA |
| Surface Tension | 38.561 dyn/cm📊 OPERA |
| Thermal Conductivity | 140.691 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 | 4 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 58.398 cm^3/mol📊 OPERA |
| Polarizability | 23.151 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.
