1-Octene (CAS 111-66-0) — Woody Not applicable Note Fragrance Ingredient
1-Octene
CAS 111-66-0
What Is 1-Octene?
1-Octene is a synthetic hydrocarbon used in industrial fragrance applications. It’s not typically encountered by consumers in finished products due to its industrial nature. This ingredient primarily serves as a building block in fragrance synthesis rather than being used directly in consumer-facing perfumes or cosmetics.
Safety Profile
PROFESSIONAL USEWhat Does 1-Octene Smell Like?
1-Octene has a faint, slightly waxy hydrocarbon odor characteristic of alpha-olefins. The scent profile is clean but nondescript, with a subtle petroleum-like edge that lacks the complexity typically desired in fragrance applications. Its odor strength is relatively weak compared to more aromatic compounds used in perfumery.
2D Molecular Structure
SMILES: CCCCCCC=C
Chemistry, Properties & Perfumer Guide
The Chemistry
1-Octene is an alpha-olefin with the chemical formula C8H16. As an industrial chemical, it’s produced through oligomerization of ethylene or by Fischer-Tropsch synthesis. The linear hydrocarbon structure makes it useful as an intermediate in chemical synthesis rather than as a direct fragrance ingredient. Its primary role in perfumery is as a precursor in manufacturing processes.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial synthesis | Not directly used | N/A | Chemical intermediate only |
Classic Accords
Tip: Not used directly in fragrance formulations.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not regulated by IFRA as it’s not used directly in fragrances.
RIFM Assessment
Not evaluated by RIFM as it’s not a direct fragrance ingredient.
Sustainability
1-Octene is produced from petrochemical feedstocks, with environmental impact tied to fossil fuel extraction and processing. Synthetic production allows for consistent quality but lacks renewable sourcing options currently available for some other fragrance ingredients.
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Ingredient Data Sheet
CAS 111-66-0Physical Properties
| Molecular Weight | 112.21 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.6🔬 PubChem |
| Boiling Point | 121.3 °C🔬 EPA CompTox |
| Vapor Pressure | 17.4 mmHg @ 25°C📊 OPERA |
| Flash Point | 21.1 °C🔬 EPA CompTox |
| Involatility Index | 1.7704💻 Calculated |
| log Kp (skin permeability) | -0.118💻 Calculated |
| SMILES | CCCCCCC=C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Fast💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | alkene💻 RDKit |
| “Sweet-ethereal, diffusive odor. It is characteristic of the (higher) Olefins that they do not display the "gassy" pungency of the Acetylenes, nor the "gasoline-ethereal" odor of the Paraffins of same number of Carbon atoms.”📖 Arctander | |
Sensory Thresholds
| Odor Detection Threshold | 0.7043 ppm (n=6)📖 van Gemert |
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: DTXSID6025804
Physical Properties
| Molecular Weight | 112.216 g/mol🔬 EPA CompTox |
| Density | 0.713 g/cm^3🔬 EPA CTX |
| Boiling Point | 121.78 °C🔬 EPA CTX |
| Melting Point | -95.559 °C🔬 EPA CTX |
| Flash Point | 14.006 °C🔬 EPA CTX |
| Refractive Index | 1.413 Dimensionless📊 OPERA |
| Molar Volume | 155.683 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.57 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.412 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.412 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 3.35 Log10 unitless🔬 EPA CTX |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0.592 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 16.972 mmHg🔬 EPA CTX |
| Viscosity | 0.477 cP📊 OPERA |
| Surface Tension | 21.962 dyn/cm📊 OPERA |
| Thermal Conductivity | 130.252 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 0 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 0 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 38.837 cm^3/mol📊 OPERA |
| Polarizability | 15.396 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.
