Benzeneacetic acid, 3,7-dimethyl-2,6-octadienyl ester (CAS 71648-43-6) — Floral Middle Note Fragrance Ingredient
Benzeneacetic acid, 3,7-dimethyl-2,6-octadienyl ester
CAS 71648-43-6
What Is Benzeneacetic acid, 3,7-dimethyl-2,6-octadienyl ester?
Benzeneacetic acid, 3,7-dimethyl-2,6-octadienyl ester is a synthetic fragrance ingredient used in perfumery for its unique aromatic properties. It is typically found in fine fragrances and personal care products where a sophisticated scent profile is desired. This compound contributes to the complexity and longevity of fragrances, making it valuable for creating layered and evolving scent experiences.
Safety Profile
GENERALLY SAFEWhat Does Benzeneacetic acid, 3,7-dimethyl-2,6-octadienyl ester Smell Like?
This synthetic ester offers a complex aroma with floral and fruity nuances, reminiscent of ripe peaches and fresh roses. The top notes are bright and slightly citrusy, evolving into a heart of rich, sweet florals. The dry-down reveals a subtle woody undertone, adding depth and longevity to the fragrance. Its behavior on the skin is warm and inviting, making it a versatile choice for modern perfumery.
2D Molecular Structure
SMILES: CC(C)=CCC\C(C)=C/COC(=O)CC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Benzeneacetic acid, 3,7-dimethyl-2,6-octadienyl ester is a synthetic ester derived from benzeneacetic acid and a terpene alcohol. It belongs to the class of aromatic esters, known for their stability and pleasant odors. The synthesis typically involves esterification under controlled conditions to ensure purity and consistency. Its molecular structure contributes to its volatility and scent profile, making it a valuable building block in fragrance compositions.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds floral and fruity complexity |
| Personal Care | 0.5-2% | Up to 5% | Used for its pleasant aroma |
Classic Accords
Tip: Use in moderation to avoid overpowering other notes in the composition.
Alternatives & Comparisons
A simpler ester with a floral, jasmine-like scent, suitable for lighter fragrances.
Offers a similar floral-fruity profile but with a more pronounced citrus edge.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No known IFRA restrictions.
RIFM Assessment
No specific RIFM assessment found.
Sustainability
As a synthetic ingredient, this compound is produced in laboratories, reducing the environmental impact associated with natural extraction. Its production can be optimized for minimal waste and energy use, aligning with modern sustainability goals in the fragrance industry.
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Ingredient Data Sheet
CAS 71648-43-6Physical Properties
| Molecular Weight | 272.4 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 5.1🔬 PubChem |
| Boiling Point | 342 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 126.6 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -0.741💻 Calculated |
| SMILES | CC(=CCCC(=CCOC(=O)CC1=CC=CC=C1)C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 14.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralhoneyrosesweet• leffingwell |
| Functional Groups | esteretheralkenearomatic💻 RDKit |
| “Deep-sweet, very rich, but mild-rosy-honey- like, floral odor of considerable tenacity.”📖 Arctander | |
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: DTXSID00424141
Physical Properties
| Molecular Weight | 272.388 g/mol🔬 EPA CompTox |
| Density | 0.978 g/cm^3📊 OPERA |
| Boiling Point | 352.417 °C📊 OPERA |
| Melting Point | 16.923 °C📊 OPERA |
| Flash Point | 132.105 °C📊 OPERA |
| Refractive Index | 1.515 Dimensionless📊 OPERA |
| Molar Volume | 277.632 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.233 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.233 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.233 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.86 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 |
| Viscosity | 7.356 cP📊 OPERA |
| Surface Tension | 32.736 dyn/cm📊 OPERA |
| Thermal Conductivity | 138.952 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 7 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 83.707 cm^3/mol📊 OPERA |
| Polarizability | 33.184 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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