2-Cyclohexen-1-one, 2-methyl-5-propyl- (CAS 1447712-18-6) — Woody Middle Note Fragrance Ingredient
2-_Cyclohexen-_1-_one, 2-_methyl-_5-_propyl-
CAS 1447712-18-6
What Is 2-_Cyclohexen-_1-_one, 2-_methyl-_5-_propyl-?
2-Cyclohexen-1-one, 2-methyl-5-propyl- is a synthetic fragrance ingredient used in modern perfumery. It’s found in some niche and designer fragrances, often contributing to woody or spicy accords. This molecule matters because it represents how chemists create novel scent profiles that don’t exist in nature, expanding the perfumer’s palette with unique aromatic effects.
Safety Profile
USE WITH AWARENESSWhat Does 2-_Cyclohexen-_1-_one, 2-_methyl-_5-_propyl- Smell Like?
This synthetic ketone delivers a complex woody-spicy character with subtle fruity undertones. Initially presents with a sharp, peppery burst that quickly evolves into a warm, resinous heart reminiscent of aged cedarwood barrels. The dry-down reveals a persistent leathery nuance with faint echoes of dried figs. Its tenacious nature makes it particularly useful for anchoring lighter top notes while adding depth to oriental compositions.
2D Molecular Structure
SMILES: CCCC1CC=C(C)C(=O)C1
Chemistry, Properties & Perfumer Guide
The Chemistry
As a cyclic enone, this molecule belongs to the class of α,β-unsaturated ketones known for their reactivity and distinctive odors. The propyl and methyl substituents influence both its volatility and odor profile. While not found in nature, it’s synthesized through controlled oxidation of corresponding cyclohexene precursors. The conjugated double bond system contributes to its stability and odor persistence.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as woody-spicy modifier |
| Home Care | 0.1-0.5% | Up to 1% | Adds warmth to cleaner scents |
Classic Accords
Tip: Use sparingly in floral compositions to add masculine depth without overpowering delicate notes.
Alternatives & Comparisons
Offers similar woody-spicy effects with more floralcy for softer 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 published RIFM assessment available.
Sustainability
As a synthetic material, this ingredient avoids natural resource depletion concerns. Its production typically involves petrochemical feedstocks, though modern synthesis routes aim for atom efficiency. Being persistent in fragrance, it requires lower usage rates which reduces overall environmental load compared to more volatile alternatives.
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Physicochemical Properties
DTXSID: DTXSID501035962
Physical Properties
| Molecular Weight | 152.237 g/mol🔬 EPA CompTox |
| Density | 0.928 g/cm^3🔬 EPA CTX |
| Boiling Point | 231.9 °C🔬 EPA CTX |
| Melting Point | -45.4 °C🔬 EPA CTX |
| Flash Point | 99 °C🔬 EPA CTX |
| Refractive Index | 1.46 Dimensionless📊 OPERA |
| Molar Volume | 168.308 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.2 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.857 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.857 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.18 Log10 unitless📊 OPERA |
| Water Solubility | 0.004 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.634 mmHg🔬 EPA CTX |
| Surface Tension | 30.722 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 46.068 cm^3/mol📊 OPERA |
| Polarizability | 18.263 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.
