3,4,5,6,6-Pentamethylheptan-2-ol (CAS 87118-95-4) — Woody Base Note Fragrance Ingredient
3,4,5,6,6-Pentamethylheptan-2-ol
CAS 87118-95-4
What Is 3,4,5,6,6-Pentamethylheptan-2-ol?
3,4,5,6,6-Pentamethylheptan-2-ol is a synthetic fragrance ingredient used in modern perfumery to add woody and musky nuances. It is encountered in high-end personal care products and niche fragrances. This ingredient matters because it provides a long-lasting base note with complex character, often used to enhance depth and sophistication in contemporary scent compositions.
Safety Profile
GENERALLY SAFEWhat Does 3,4,5,6,6-Pentamethylheptan-2-ol Smell Like?
3,4,5,6,6-Pentamethylheptan-2-ol offers a rich, woody aroma with musky undertones, reminiscent of aged oak barrels and dry amber. The scent evolves subtly over time, maintaining its woody core while revealing faint hints of leather and tobacco. Its dry-down is smooth and persistent, adding a refined, masculine edge to fragrances.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the woody-musky base, adding depth and longevity to the fresh-spicy composition.
Incorporated to balance the citrus top notes with a robust, woody foundation.
2D Molecular Structure
SMILES: CC(O)C(C)C(C)C(C)C(C)(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
3,4,5,6,6-Pentamethylheptan-2-ol is a synthetic alcohol with a branched hydrocarbon structure. Its synthesis typically involves the methylation of heptan-2-ol derivatives. The molecule’s complexity contributes to its unique olfactory profile, combining woody and musky characteristics.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds woody-musky depth |
| Personal Care | 0.5-2% | Up to 5% | Enhances longevity |
Classic Accords
Tip: Use sparingly to avoid overpowering other base notes.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA.
RIFM Assessment
Under review by RIFM for comprehensive safety assessment.
Sustainability
As a synthetic ingredient, 3,4,5,6,6-Pentamethylheptan-2-ol is produced in controlled laboratory settings, minimizing environmental impact. Its production does not rely on natural resources, making it a sustainable choice for modern perfumery.
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References
- PubChem Compound Summary for 3,4,5,6,6-Pentamethylheptan-2-ol PubChem
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID101007351
Physical Properties
| Molecular Weight | 186.339 g/mol🔬 EPA CompTox |
| Density | 0.802 g/cm^3📊 OPERA |
| Boiling Point | 217.966 °C📊 OPERA |
| Melting Point | -11.317 °C📊 OPERA |
| Flash Point | 82.082 °C📊 OPERA |
| Refractive Index | 1.436 Dimensionless📊 OPERA |
| Molar Volume | 225.677 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.773 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.773 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.773 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.31 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.503 mmHg📊 OPERA |
| Viscosity | 5.194 cP📊 OPERA |
| Surface Tension | 26.821 dyn/cm📊 OPERA |
| Thermal Conductivity | 117.677 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 | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 58.978 cm^3/mol📊 OPERA |
| Polarizability | 23.381 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.
