2,2,4-Trimethyl-4-phenyl-butane-nitrile (CAS 75490-39-0) — Woody Middle Note Fragrance Ingredient
2,2,4-Trimethyl-4-phenyl-butane-nitrile
CAS 75490-39-0
What Is 2,2,4-Trimethyl-4-phenyl-butane-nitrile?
2,2,4-Trimethyl-4-phenyl-butane-nitrile is a synthetic fragrance ingredient used in modern perfumery. It’s found in various personal care products and fine fragrances. This molecule contributes unique olfactory properties that enhance complex scent compositions.
Safety Profile
GENERALLY SAFEWhat Does 2,2,4-Trimethyl-4-phenyl-butane-nitrile Smell Like?
This synthetic nitrile offers a crisp, modern aroma with woody-amber undertones. Initially presents with a sharp, slightly metallic edge that quickly evolves into a warm, diffusive heart. The dry-down reveals a clean, almost musky character with excellent persistence. Its synthetic nature gives it a precise, almost ‘digital’ quality that blends well with both fresh and oriental accords.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a woody-amber backbone in this futuristic fragrance, providing longevity without animalic notes. Its synthetic purity makes it ideal for clean, contemporary compositions.
2D Molecular Structure
SMILES: CC(CC(C)(C)C#N)C1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
2,2,4-Trimethyl-4-phenyl-butane-nitrile belongs to the nitrile class of organic compounds. As a fully synthetic material, it’s produced through controlled chemical synthesis rather than being derived from natural sources. The molecule features a phenyl group attached to a branched aliphatic chain terminating in a nitrile functional group, which contributes to its distinctive odor profile.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Used as a modifier |
| Functional Fragrance | 0.5-2% | Up to 3% | For longevity |
Classic Accords
Tip: Use sparingly to add modern woody character without overwhelming other notes.
Alternatives & Comparisons
For similar woody-amber effects but with more diffusion and less nitrile sharpness.
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 specific RIFM assessment found for this material.
Sustainability
As a synthetic material, this compound is produced through controlled chemical processes without reliance on natural resources. Its environmental impact depends on manufacturing practices and waste management at production facilities.
Explore 2,2,4-Trimethyl-4-phenyl-butane-nitrile
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
Physicochemical Properties
DTXSID: DTXSID2052499
Physical Properties
| Molecular Weight | 187.286 g/mol🔬 EPA CompTox |
| Density | 0.94 g/cm^3🔬 EPA CTX |
| Boiling Point | 272.25 °C🔬 EPA CTX |
| Melting Point | 28.455 °C📊 OPERA |
| Flash Point | 126 °C🔬 EPA CTX |
| Refractive Index | 1.503 Dimensionless📊 OPERA |
| Molar Volume | 198.964 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.34 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.418 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.418 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.33 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.006 mmHg🔬 EPA CTX |
| Viscosity | 4.322 cP📊 OPERA |
| Surface Tension | 34.512 dyn/cm📊 OPERA |
| Thermal Conductivity | 140.68 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 23.79 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 58.849 cm^3/mol📊 OPERA |
| Polarizability | 23.329 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.
