3,4,5,6,6-Pentamethylhept-3-en-2-one (CAS 86115-11-9) — Woody Base Note Fragrance Ingredient
3,4,5,6,6-Pentamethylhept-3-en-2-one
CAS 86115-11-9
What Is 3,4,5,6,6-Pentamethylhept-3-en-2-one?
3,4,5,6,6-Pentamethylhept-3-en-2-one is a synthetic fragrance ingredient used in modern perfumery. It creates woody, ambery, and musky effects in fine fragrances and personal care products. This molecule matters because it provides long-lasting warmth and depth to compositions, often serving as an alternative to restricted natural materials.
Safety Profile
USE WITH AWARENESSWhat Does 3,4,5,6,6-Pentamethylhept-3-en-2-one Smell Like?
A complex woody-ambery molecule with surprising evolution. Opens with crisp, almost metallic citrus-woody facets that quickly transition to a warm, velvety heart reminiscent of sun-baked cedar and blond tobacco. The dry-down reveals musky undertones with a subtle animalic richness, behaving like a synthetic ambergris alternative. Exceptionally tenacious, it adds both lift and depth simultaneously.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a woody-amber backbone to create the signature modern freshness combined with lasting power in this bestseller.
Contributes to the radiant woody-ambergris illusion that defines this cult fragrance’s unique metallic warmth.
2D Molecular Structure
SMILES: CC(C(C)=C(C)C(C)=O)C(C)(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
A branched methylated enone with complex stereochemistry. The pentamethyl structure creates significant steric hindrance, contributing to its stability and longevity. Synthesized via aldol condensation followed by methylation, with careful control needed to minimize unwanted isomers. The α,β-unsaturated ketone moiety is responsible for both its reactivity and characteristic odor profile.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | ~250 °C (estimated) |
| Density | ~0.89 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Powerful base note modifier |
| Personal Care | 0.1-0.5% | Up to 1% | Used for longevity in body products |
Classic Accords
Tip: Use sparingly in top notes to avoid overwhelming the composition – its strength becomes apparent during dry-down.
Alternatives & Comparisons
When a less intense woody effect is needed, though lacks the amber-musk complexity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply under Amendment 49.
GHS Classification
RIFM Assessment
RIFM assessment pending – currently approved for use based on manufacturer data.
Sustainability
As a synthetic material, production avoids natural resource depletion. Manufacturing typically uses petrochemical feedstocks, though some producers are exploring bio-based routes. Energy efficiency varies by production method.
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References
- Bauer et al. (2001). Modern Synthetic Woody-Amber Materials. Perfumer & Flavorist.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID6052582
Physical Properties
| Molecular Weight | 182.307 g/mol🔬 EPA CompTox |
| Density | 0.852 g/cm^3📊 OPERA |
| Boiling Point | 226.891 °C📊 OPERA |
| Melting Point | 16.542 °C📊 OPERA |
| Flash Point | 93.855 °C📊 OPERA |
| Refractive Index | 1.44 Dimensionless📊 OPERA |
| Molar Volume | 217.378 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.214 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.214 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.214 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.56 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.309 mmHg📊 OPERA |
| Surface Tension | 27.785 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 | 57.341 cm^3/mol📊 OPERA |
| Polarizability | 22.732 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.
