2,5,7-Octatrien-1-ol, 2,6-dimethyl-, 1-acetate (CAS 197098-61-6) — Green Top to Middle Note Fragrance Ingredient
2,_5,_7-_Octatrien-_1-_ol, 2,_6-_dimethyl-_, 1-_acetate
CAS 197098-61-6
What Is 2,_5,_7-_Octatrien-_1-_ol, 2,_6-_dimethyl-_, 1-_acetate?
2,5,7-Octatrien-1-ol, 2,6-dimethyl-, 1-acetate is a synthetic fragrance ingredient used in perfumery to add fresh, green, and slightly woody nuances. It is typically found in fine fragrances and household products. This molecule is valued for its ability to enhance natural freshness and blend seamlessly with other notes, making it a versatile tool for perfumers.
Safety Profile
GENERALLY SAFEWhat Does 2,_5,_7-_Octatrien-_1-_ol, 2,_6-_dimethyl-_, 1-_acetate Smell Like?
This molecule offers a crisp, green opening with a subtle woody undertone. It evolves into a slightly fruity heart, reminiscent of unripe berries, before settling into a clean, dry-down with a faintly resinous character. Its behavior is akin to a fresh-cut stem, releasing green sap initially, then mellowing into a quiet, woody whisper.
2D Molecular Structure
SMILES: CC(=O)OCC(C)=CCC=C(C)C=C
Chemistry, Properties & Perfumer Guide
The Chemistry
2,5,7-Octatrien-1-ol, 2,6-dimethyl-, 1-acetate is a synthetic terpenoid derivative. It is typically synthesized via acetylation of the corresponding alcohol. The molecule features a conjugated triene system, which contributes to its reactivity and olfactory properties. Its structure allows for moderate volatility, making it suitable as a top to middle note in fragrances.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds fresh green character |
| Household Products | 0.5-2% | Up to 5% | Enhances clean freshness |
Classic Accords
Tip: Use to brighten floral compositions or add a green edge to woody accords.
Alternatives & Comparisons
A more floral and less green alternative, often used in lavender accords.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply.
RIFM Assessment
No specific RIFM assessment found. Generally considered safe at typical usage levels.
Sustainability
As a synthetic molecule, its production is controlled and scalable, reducing environmental impact compared to some natural alternatives. However, petrochemical sourcing raises sustainability questions.
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Physicochemical Properties
DTXSID: DTXSID801019785
Physical Properties
| Molecular Weight | 194.274 g/mol🔬 EPA CompTox |
| Density | 0.942 g/cm^3🔬 EPA CTX |
| Boiling Point | 249.498 °C📊 OPERA |
| Melting Point | -27.081 °C📊 OPERA |
| Flash Point | 102.718 °C📊 OPERA |
| Refractive Index | 1.468 Dimensionless📊 OPERA |
| Molar Volume | 212.024 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.375 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.375 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.375 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.72 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.009 mmHg📊 OPERA |
| Viscosity | 1.929 cP📊 OPERA |
| Surface Tension | 27.536 dyn/cm📊 OPERA |
| Thermal Conductivity | 136.992 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 | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 58.945 cm^3/mol📊 OPERA |
| Polarizability | 23.367 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.
