1,1-Diethoxyhexane (CAS 3658-93-3) — Citrus Top Note Fragrance Ingredient
1,1-Diethoxyhexane
CAS 3658-93-3
What Is 1,1-Diethoxyhexane?
1,1-Diethoxyhexane is a synthetic fragrance ingredient used to add fruity, green, and slightly wine-like nuances to perfumes. It’s commonly found in modern floral and citrus fragrances. This ingredient matters because it provides a diffusive top note that enhances freshness without being overpowering, making it valuable for creating balanced opening accords.
Safety Profile
GENERALLY SAFEWhat Does 1,1-Diethoxyhexane Smell Like?
1,1-Diethoxyhexane opens with a bright, slightly tart green apple skin note that quickly evolves into a juicy pear-like fruitiness. The heart reveals a subtle white wine character with ethereal floral undertones. Dry-down is clean and slightly woody, leaving a whisper of fresh-cut grass. Its behavior is like a crisp morning dew evaporating from fruit-laden branches.
2D Molecular Structure
SMILES: CCCCCC(OCC)OCC
Chemistry, Properties & Perfumer Guide
The Chemistry
1,1-Diethoxyhexane is an acetal derivative of hexanal. This synthetic molecule belongs to the class of dialkoxyalkanes, created through acid-catalyzed reactions between alcohols and aldehydes. Its structure features two ethoxy groups attached to the same carbon atom, creating a protected form of the aldehyde that releases fragrance gradually. The molecule’s stability makes it particularly useful in formulations requiring controlled release.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Fresh top note modifier |
| Functional Fragrances | 0.5-1% | Up to 2% | Clean scent enhancer |
Classic Accords
Tip: Use to add diffusive freshness without citrus sharpness.
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
No specific RIFM assessment found.
Sustainability
As a synthetic material, 1,1-Diethoxyhexane is produced through controlled chemical processes with minimal environmental impact. Its efficient use at low concentrations makes it a sustainable choice for modern perfumery. Production typically follows green chemistry principles to minimize waste and energy consumption.
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Ingredient Data Sheet
CAS 3658-93-3Physical Properties
| Molecular Weight | 174.28 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.2🔬 PubChem |
| Boiling Point | 195 °C🔬 EPA CompTox |
| Vapor Pressure | 1.6596 mmHg @ 25°C📊 OPERA |
| Flash Point | 43.8 °C🔬 EPA CompTox |
| Involatility Index | 0.1355💻 Calculated |
| log Kp (skin permeability) | -1.491💻 Calculated |
| SMILES | CCCCCC(OCC)OCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | applefloralfreshfruitygreenherbal• leffingwell |
| Functional Groups | ether💻 RDKit |
| “Oily-green, rather mild, grassy odor of fair It is therefore most conceivable, that this tenacity. The odor is strongly influenced by acetal _ and related acetals - will find very the presence (or absence) of free aldehyde. However, the odor type is quite different, 4-61 ; 1S94: HEXANAL DIMETHYLACETAL Hexaldehyde dimethyl acetal.”📖 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: DTXSID0052045
Physical Properties
| Molecular Weight | 174.284 g/mol🔬 EPA CompTox |
| Density | 0.846 g/cm^3📊 OPERA |
| Boiling Point | 191.237 °C📊 OPERA |
| Melting Point | -57.422 °C📊 OPERA |
| Flash Point | 52.701 °C📊 OPERA |
| Refractive Index | 1.416 Dimensionless📊 OPERA |
| Molar Volume | 206.704 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.193 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.193 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.193 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.01 Log10 unitless📊 OPERA |
| Water Solubility | 0.006 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.951 mmHg📊 OPERA |
| Viscosity | 1.154 cP📊 OPERA |
| Surface Tension | 24.859 dyn/cm📊 OPERA |
| Thermal Conductivity | 130.149 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 18.46 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 8 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 51.827 cm^3/mol📊 OPERA |
| Polarizability | 20.546 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.
