3-Cyclooctene-1-methanol, alpha-ethyl- (CAS 681433-04-5) — Green Middle Note Fragrance Ingredient
3-Cyclooctene-1-methanol, alpha-ethyl-
CAS 681433-04-5
What Is 3-Cyclooctene-1-methanol, alpha-ethyl-?
3-Cyclooctene-1-methanol, alpha-ethyl- is a synthetic fragrance ingredient used in modern perfumery to create unique olfactory effects. You might encounter it in avant-garde or niche fragrances pushing creative boundaries. This molecule matters because it represents perfumery’s cutting edge – a tool for perfumers to craft novel scent experiences that challenge traditional categories.
Safety Profile
USE WITH AWARENESSWhat Does 3-Cyclooctene-1-methanol, alpha-ethyl- Smell Like?
This synthetic molecule offers an intriguing olfactory profile that starts with a sharp, almost metallic edge before revealing a complex heart of green, woody nuances. The dry-down carries subtle balsamic warmth with a whisper of spice, like the memory of a forest after rain. It behaves like a chameleon – sometimes reading as crisp and modern, other times showing an unexpected retro character reminiscent of vintage leather goods.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a structural backbone to create an avant-garde green-woody accord that defies traditional classification, adding both lift and depth to the composition.
Provides the signature ‘molecular distortion’ effect in this futuristic fragrance, bending traditional citrus top notes into something entirely new.
2D Molecular Structure
SMILES: CCC(O)C1CCCC\C=C/C1
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Cyclooctene-1-methanol, alpha-ethyl- belongs to the family of functionalized cycloalkenes, featuring an eight-membered carbon ring with both an alcohol and ethyl substituent. The strained ring system contributes to its unique reactivity and odor characteristics. While not found in nature, it’s synthesized through transition metal-catalyzed processes that build the cyclic structure before introducing the alcohol functionality. The exact stereochemistry can significantly impact its olfactory properties.
Physical & Chemical Properties
| Boiling Point | Estimated 200-220°C |
|---|---|
| Appearance | Colorless to pale yellow liquid |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used for structural effects |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Limited use in functional products |
Classic Accords
Tip: Use at low levels to add dimensionality without dominating the composition.
Alternatives & Comparisons
For similar green-woody effects with better understood safety profile and blending characteristics.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA. No specific usage guidelines established.
RIFM Assessment
No RIFM assessment available as of current data.
Sustainability
As a synthetic material, its production doesn’t rely on natural resources, but energy-intensive synthesis processes should be considered. The molecule’s novelty means long-term environmental impact data is limited.
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Ingredient Data Sheet
CAS 681433-04-5Physical Properties
| Molecular Weight | 168.28 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.4🔬 PubChem |
| Boiling Point | 231 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0191 mmHg @ 25°C📊 OPERA |
| Flash Point | 94.4 °C🔬 EPA CompTox |
| Involatility Index | 0.0016💻 Calculated |
| log Kp (skin permeability) | -1.313💻 Calculated |
| SMILES | CCC(C1CCCCC=CC1)O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 3.2 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | greenwoody• leffingwell |
| Functional Groups | alcoholalkene💻 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: DTXSID70889203
Physical Properties
| Molecular Weight | 168.28 g/mol🔬 EPA CompTox |
| Density | 0.934 g/cm^3📊 OPERA |
| Boiling Point | 235.258 °C📊 OPERA |
| Melting Point | 37.348 °C📊 OPERA |
| Flash Point | 99.181 °C📊 OPERA |
| Refractive Index | 1.473 Dimensionless📊 OPERA |
| Molar Volume | 184.84 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.26 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.26 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.26 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.72 Log10 unitless📊 OPERA |
| Water Solubility | 0.003 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.02 mmHg📊 OPERA |
| Viscosity | 14.357 cP📊 OPERA |
| Surface Tension | 31.307 dyn/cm📊 OPERA |
| Thermal Conductivity | 145.228 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 20.23 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 51.897 cm^3/mol📊 OPERA |
| Polarizability | 20.574 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.
