1,3-Dimethylbutyl 2-butenoate (CAS 35206-51-0) — Sweet Top to middle Note Fragrance Ingredient
1,3-Dimethylbutyl 2-butenoate
CAS 35206-51-0
What Is 1,3-Dimethylbutyl 2-butenoate?
1,3-Dimethylbutyl 2-butenoate is a synthetic fragrance ingredient used to add fruity, berry-like nuances to perfumes and scented products. You’ll encounter it in body care items, air fresheners, and some gourmand fragrances. This ester compound matters because it provides a cost-effective alternative to natural fruit extracts, offering stability and consistent quality in formulations where natural ingredients might vary or degrade.
Safety Profile
GENERALLY SAFEWhat Does 1,3-Dimethylbutyl 2-butenoate Smell Like?
This ester delivers a vibrant, juicy character reminiscent of overripe raspberries with a hint of tropical mango. The top note bursts with candied fruitiness that quickly settles into a heart of jammy red berries. In drydown, it leaves a subtle caramelized sugar effect, blending well with vanilla and woody bases. The overall effect is like fruit leather – concentrated, slightly fermented, with just enough green tartness to prevent cloying sweetness.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the primary fruit modifier in this modern gourmand, providing the jammy depth that distinguishes it from simpler berry fragrances.
2D Molecular Structure
SMILES: CC=CC(=O)OC(C)CC(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
1,3-Dimethylbutyl 2-butenoate belongs to the ester class, synthesized through acid-catalyzed esterification of 2-butenoic acid with 1,3-dimethylbutanol. The branched alkyl chain influences both volatility and odor characteristics. While not found in nature, its structural analogs occur in some tropical fruits. Industrial production typically employs zeolite catalysts for improved selectivity and reduced byproducts.
Physical & Chemical Properties
| Appearance | Clear liquid |
|---|---|
| Odor Type | Fruity, berry |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Fruit accent |
| Body Care | 0.1-0.5% | Up to 1% | Sweetener |
| Candles | 1-3% | Up to 4% | Fruit note booster |
Classic Accords
Tip: Use with ionones to create multidimensional fruit effects without excessive sweetness.
Alternatives & Comparisons
For brighter, greener fruit effects when less jammy character is desired.
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
Not currently evaluated by RIFM.
Sustainability
As a synthetic material, this ester avoids agricultural land use but depends on petrochemical feedstocks. Production energy requirements are moderate compared to some natural extracts. Biodegradability testing suggests moderate environmental persistence.
Explore 1,3-Dimethylbutyl 2-butenoate
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: DTXSID1052030
Physical Properties
| Molecular Weight | 170.252 g/mol🔬 EPA CompTox |
| Density | 0.894 g/cm^3📊 OPERA |
| Boiling Point | 204.241 °C📊 OPERA |
| Melting Point | -30.391 °C📊 OPERA |
| Flash Point | 78.83 °C📊 OPERA |
| Refractive Index | 1.437 Dimensionless📊 OPERA |
| Molar Volume | 191.453 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.24 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.24 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.24 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.45 Log10 unitless📊 OPERA |
| Water Solubility | 0.006 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.454 mmHg📊 OPERA |
| Surface Tension | 26.249 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 50.127 cm^3/mol📊 OPERA |
| Polarizability | 19.872 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.
