1,6-Heptadien-3-one, 2-cyclohexyl- (CAS 313973-37-4) — Green Middle to base Note Fragrance Ingredient
1,6-Heptadien-3-one, 2-cyclohexyl-
CAS 313973-37-4
What Is 1,6-Heptadien-3-one, 2-cyclohexyl-?
1,6-Heptadien-3-one, 2-cyclohexyl- is a synthetic fragrance ingredient used in modern perfumery to create unique olfactory effects. It’s found in niche and avant-garde fragrances. This molecule matters because it represents perfumery’s cutting edge – where chemistry meets artistry to create scents that push boundaries beyond traditional natural materials.
Safety Profile
USE WITH AWARENESSWhat Does 1,6-Heptadien-3-one, 2-cyclohexyl- Smell Like?
This synthetic ketone delivers a radical olfactory profile – imagine the sharp metallic twang of crushed aluminum foil layered over the rubbery intensity of fresh bicycle tires, with an unsettling undercurrent of medicinal camphor. The initial burst evolves into a strange, almost electrical ozone-like character, settling into a dry, woody-ambery dryness that lingers with synthetic persistence. Its behavior is linear rather than evolving, maintaining its futuristic industrial character throughout the dry down.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to amplify the hyper-realistic green effect, contributing a sharp, almost plastic-like edge to the verdant accord that makes the composition feel unnaturally lush.
Forms the core of this futuristic scent, providing the metallic-rubber backbone that evokes industrial environments and artificial intelligence.
2D Molecular Structure
SMILES: C=CCCC(=O)C(=C)C1CCCCC1
Chemistry, Properties & Perfumer Guide
The Chemistry
1,6-Heptadien-3-one, 2-cyclohexyl- belongs to the unsaturated ketone class, characterized by its conjugated diene system adjacent to the carbonyl group. The cyclohexyl substituent adds significant steric bulk and influences its volatility profile. While not found in nature, its synthesis likely involves aldol condensation pathways followed by selective hydrogenation. The molecule’s rigid cyclohexyl group creates distinct conformational constraints that contribute to its unique odor properties.
Physical & Chemical Properties
| Appearance | Clear liquid |
|---|---|
| Odor Threshold | Extremely low (ppb range) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Conceptual Fragrances | 0.1-0.5% | Up to 1% | Used sparingly for radical effects |
Classic Accords
Tip: Use in trace amounts alongside woody-amber materials to tame its aggressive edges while maintaining its futuristic character.
Alternatives & Comparisons
Offers similar metallic-woody character but with less rubbery intensity, better suited for mainstream applications.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
No RIFM assessment available as of 2023.
Sustainability
As a synthetic material, its production avoids natural resource depletion but requires petrochemical feedstocks. The specialized synthesis likely has moderate environmental impact due to multi-step processes and energy requirements.
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References
- Sell, C. (2019). Chemistry and the Sense of Smell. Wiley.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID0074970
Physical Properties
| Molecular Weight | 192.302 g/mol🔬 EPA CompTox |
| Density | 0.918 g/cm^3📊 OPERA |
| Boiling Point | 264.804 °C📊 OPERA |
| Melting Point | 21.084 °C📊 OPERA |
| Flash Point | 114.015 °C📊 OPERA |
| Refractive Index | 1.476 Dimensionless📊 OPERA |
| Molar Volume | 210.226 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.847 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.847 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.847 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.71 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.025 mmHg📊 OPERA |
| Surface Tension | 33.151 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 59.333 cm^3/mol📊 OPERA |
| Polarizability | 23.522 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.
