1,4-Dimethoxy-2-tert-butylbenzene (CAS 21112-37-8) — Woody Middle to base Note Fragrance Ingredient
1,4-Dimethoxy-2-tert-butylbenzene
CAS 21112-37-8
What Is 1,4-Dimethoxy-2-tert-butylbenzene?
1,4-Dimethoxy-2-tert-butylbenzene is a synthetic fragrance ingredient primarily used in perfumery for its unique aromatic properties. It’s not commonly encountered in everyday products but may appear in niche fragrances. This compound matters to perfumers as it contributes specific woody, slightly sweet nuances that are difficult to achieve with natural ingredients alone.
Safety Profile
USE WITH AWARENESSWhat Does 1,4-Dimethoxy-2-tert-butylbenzene Smell Like?
This synthetic molecule presents a complex aromatic profile that evolves subtly on the skin. The initial impression is a clean, crisp woodiness with faint anisic undertones. As it develops, the dimethoxy character emerges more prominently, offering a delicate sweetness reminiscent of aged cognac barrels. The dry-down reveals the tert-butyl group’s influence – a dry, almost paper-like quality that provides excellent longevity. The overall effect is a modern interpretation of classic woody notes with unusual transparency and diffusion.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to enhance the fragrance’s signature ‘woody iris’ accord, providing a clean, slightly powdery wood facet that contrasts beautifully with the floral heart.
Contributes to the fragrance’s modern interpretation of sandalwood, adding diffusion and a subtle anisic nuance to the creamy wood base.
2D Molecular Structure
SMILES: COC1=CC(=C(OC)C=C1)C(C)(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
1,4-Dimethoxy-2-tert-butylbenzene belongs to the aromatic ether class, specifically a disubstituted benzene derivative. The molecule features two methoxy groups in para positions and a bulky tert-butyl group ortho to one methoxy. This substitution pattern creates steric hindrance that influences both its odor characteristics and chemical reactivity. Industrially, it’s synthesized through Friedel-Crafts alkylation of hydroquinone dimethyl ether with isobutylene, followed by purification. The tert-butyl group’s three-dimensional bulk contributes significantly to the material’s odor profile and volatility characteristics.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | ~250 °C (estimated) |
| Density | ~0.95 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as woody modifier |
| Functional Fragrances | 0.1-0.5% | Up to 1% | For subtle woody effects |
Classic Accords
Tip: Use to bridge citrus top notes with woody bases without creating a sharp transition.
Alternatives & Comparisons
When a cleaner, more transparent woody note is needed without the faint anisic character of the dimethoxy compound.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA. Listed on IFRA Transparency List.
RIFM Assessment
Not yet fully evaluated by RIFM. Considered safe at current usage levels based on structural analogs.
Sustainability
As a synthetic material, 1,4-Dimethoxy-2-tert-butylbenzene offers consistent quality without natural resource depletion. The synthesis route uses petrochemical feedstocks but requires relatively mild conditions compared to some fragrance synthetics. Waste streams can be effectively managed in industrial production settings. Its potency means lower quantities are needed compared to some natural alternatives.
Explore 1,4-Dimethoxy-2-tert-butylbenzene
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: DTXSID1051854
Physical Properties
| Molecular Weight | 194.274 g/mol🔬 EPA CompTox |
| Density | 0.95 g/cm^3📊 OPERA |
| Boiling Point | 260.45 °C📊 OPERA |
| Melting Point | 23.096 °C📊 OPERA |
| Flash Point | 98.53 °C📊 OPERA |
| Refractive Index | 1.48 Dimensionless📊 OPERA |
| Molar Volume | 204.126 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.299 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.299 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.299 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.77 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.012 mmHg📊 OPERA |
| Viscosity | 1.421 cP📊 OPERA |
| Surface Tension | 27.785 dyn/cm📊 OPERA |
| Thermal Conductivity | 119.701 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 18.46 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 57.997 cm^3/mol📊 OPERA |
| Polarizability | 22.992 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.
![1-Ethyl-3-methoxytricyclo[2.2.1.02,6]heptane (CAS 31996-78-8) — Woody Top to middle Note Fragrance Ingredient](https://thegoodscents.company/wp-content/uploads/2026/04/1-ethyl-3-methoxytricyclo-2-2-1-02-6-heptane-1-768x439.webp)
