1,3-Diacetoxynonane (CAS 63270-14-4) — Green Middle Note Fragrance Ingredient
1,3-Diacetoxynonane
CAS 63270-14-4
What Is 1,3-Diacetoxynonane?
1,3-Diacetoxynonane is a synthetic fragrance ingredient primarily used in perfumery for its unique olfactory properties. It’s found in some niche fragrances and functional products. This compound contributes depth and longevity to fragrance compositions, acting as a subtle modifier rather than a dominant note.
Safety Profile
GENERALLY SAFEWhat Does 1,3-Diacetoxynonane Smell Like?
1,3-Diacetoxynonane presents a subtle, waxy-green character with faint fruity undertones. The scent evolves from an initial crispness reminiscent of unripe apples to a smoother, slightly fatty dry-down. It behaves like a quiet background player, adding volume and diffusion without overpowering other notes. The acetate groups contribute a clean, slightly sharp edge that helps lift floral compositions.
2D Molecular Structure
SMILES: CCCCCCC(CCOC(C)=O)OC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
1,3-Diacetoxynonane is a diester compound formed by the acetylation of nonanediol. As a synthetic material, it’s produced through esterification reactions typically using acetic anhydride or acetyl chloride. The molecule features two acetate groups positioned at the 1 and 3 carbons of a nine-carbon chain, creating a balanced structure that contributes to its moderate volatility and blending properties.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Background modifier |
| Functional Products | 0.1-1% | Up to 3% | Adds diffusion |
Classic Accords
Tip: Use as a bridge between green top notes and woody base materials.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply.
RIFM Assessment
Limited safety assessment data available from RIFM.
Sustainability
As a synthetic material, 1,3-Diacetoxynonane offers consistent quality without natural sourcing pressures. Production typically uses petrochemical feedstocks, though bio-based routes may be possible through fermentation-derived nonanediol. Environmental impact is moderate compared to some natural materials with similar olfactory effects.
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Ingredient Data Sheet
CAS 63270-14-4Physical Properties
| Molecular Weight | 244.33 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.3🔬 PubChem |
| Boiling Point | 275 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0037 mmHg @ 25°C📊 OPERA |
| Flash Point | 122.7 °C🔬 EPA CompTox |
| Involatility Index | 0.0003💻 Calculated |
| log Kp (skin permeability) | -1.847💻 Calculated |
| SMILES | CCCCCCC(CCOC(=O)C)OC(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floraljasmine• leffingwell |
| Functional Groups | esterether💻 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: DTXSID10866997
Physical Properties
| Molecular Weight | 244.331 g/mol🔬 EPA CompTox |
| Density | 0.975 g/cm^3📊 OPERA |
| Boiling Point | 291.969 °C📊 OPERA |
| Melting Point | -7.455 °C📊 OPERA |
| Flash Point | 134.108 °C📊 OPERA |
| Refractive Index | 1.438 Dimensionless📊 OPERA |
| Molar Volume | 250.464 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.67 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.67 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.67 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.26 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.002 mmHg📊 OPERA |
| Viscosity | 4.046 cP📊 OPERA |
| Surface Tension | 30.727 dyn/cm📊 OPERA |
| Thermal Conductivity | 145.046 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 52.6 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 9 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 65.784 cm^3/mol📊 OPERA |
| Polarizability | 26.079 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.
