5-Acetyl-3-isopropyl-1,1,2,6-tetramethylindane (CAS 68140-48-7) — Woody Base Note Fragrance Ingredient
5-Acetyl-3-isopropyl-1,1,2,6-tetramethylindane
CAS 68140-48-7
What Is 5-Acetyl-3-isopropyl-1,1,2,6-tetramethylindane?
5-Acetyl-3-isopropyl-1,1,2,6-tetramethylindane is a synthetic fragrance ingredient used in perfumery. It’s found in niche and designer fragrances, often contributing to woody or musky accords. This molecule matters because it helps create long-lasting, complex scent profiles while being more stable than some natural alternatives.
Safety Profile
GENERALLY SAFEWhat Does 5-Acetyl-3-isopropyl-1,1,2,6-tetramethylindane Smell Like?
This synthetic molecule delivers a sophisticated woody-musky character with subtle animalic undertones. The acetyl group introduces a dry, slightly powdery facet reminiscent of orris root, while the isopropyl and tetramethyl structure creates a smooth, ambery diffusion. It evolves from an initial crispness to a warm, skin-like base that lingers for hours. The dry-down reveals a clean muskiness comparable to well-aged cedarwood with a whisper of tobacco leaf.
2D Molecular Structure
SMILES: CC(C)C1C(C)C(C)(C)C2=CC(C)=C(C=C12)C(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
5-Acetyl-3-isopropyl-1,1,2,6-tetramethylindane belongs to the indane class of synthetic musks. Its structure combines acetyl and isopropyl substitutions on an indane core with four methyl groups creating steric hindrance. Synthesis typically involves Friedel-Crafts acylation of pre-formed tetramethylindane precursors. The molecule’s conformational rigidity contributes to its longevity in fragrance applications.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Base note fixative |
| Functional Fragrance | 0.1-1% | Up to 3% | Longevity enhancer |
Classic Accords
Tip: Use as a bridge between woody and musky notes to enhance diffusion without overpowering.
Alternatives & Comparisons
Similar woody-musky profile but with more pronounced cedar character and higher impact at lower concentrations.
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
Limited RIFM assessment available due to low production volume.
Sustainability
As a synthetic material, this ingredient avoids natural resource depletion concerns. Its production requires standard petrochemical inputs, with energy efficiency comparable to other fragrance synthetics. The molecule’s stability reduces environmental release compared to more volatile alternatives.
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Physicochemical Properties
DTXSID: DTXSID9052393
Physical Properties
| Molecular Weight | 258.405 g/mol🔬 EPA CompTox |
| Density | 0.979 g/cm^3🔬 EPA CTX |
| Boiling Point | 321 °C🔬 EPA CTX |
| Melting Point | -50 °C🔬 EPA CTX |
| Flash Point | 127 °C🔬 EPA CTX |
| Refractive Index | 1.498 Dimensionless📊 OPERA |
| Molar Volume | 276.845 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 8.1 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 5.539 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.539 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.88 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.003 mmHg🔬 EPA CTX |
| Surface Tension | 29.442 dyn/cm📊 OPERA |
| Thermal Conductivity | 112.192 mW/(m*K)📊 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 | 1 count💻 Computed |
| Molar Refractivity | 81.174 cm^3/mol📊 OPERA |
| Polarizability | 32.18 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.
