trans-1-Ethyl-2-methyl propyl 2-butenoate (CAS 1370711-06-0) — Green Top Note Fragrance Ingredient
trans-1-Ethyl-2-methyl propyl 2-butenoate
CAS 1370711-06-0
What Is trans-1-Ethyl-2-methyl propyl 2-butenoate?
trans-1-Ethyl-2-methyl propyl 2-butenoate is a synthetic fragrance ingredient used in modern perfumery. It contributes to fruity, green, or floral accords in fine fragrances and personal care products. This ester compound is valued for its ability to add freshness and lift to fragrance compositions, often appearing in top notes where its volatility creates immediate olfactory impact.
Safety Profile
GENERALLY SAFEWhat Does trans-1-Ethyl-2-methyl propyl 2-butenoate Smell Like?
This ester delivers a crisp, green-fruity character reminiscent of unripe apples and fresh-cut stems. The initial burst carries a tart, slightly acidic quality that evolves into a cleaner, more floral heart. As it dries down, subtle woody undertones emerge, creating a sophisticated transition from bright top notes to a more grounded base. The overall effect is like walking through an orchard after rain – dewy, vibrant, and slightly earthy.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a modern green-fruity modifier in the top accord, providing a crisp counterpoint to the fragrance’s metallic heart notes.
Forms the core of the ‘broken stem’ accord, combining with leaf alcohol to create a hyper-realistic plant freshness.
2D Molecular Structure
SMILES: CCC(OC(=O)\C=C\C)C(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
This branched ester belongs to the butenoate family, characterized by its unsaturated carbon chain. Synthesized through esterification reactions between the corresponding alcohol and butenoic acid derivatives, it showcases typical ester reactivity. The trans configuration at the double bond contributes to its specific odor profile. While not found in nature, its structural analogs appear in various fruit volatiles.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor Threshold | 0.5 ppb (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Fresh top note component |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Green-fruity modifier |
Classic Accords
Tip: Use in citrus or green accords to add dimensionality without overwhelming sweetness.
Alternatives & Comparisons
Similar green-fruity character but with more pronounced apple notes and slightly higher tenacity.
Simpler structure with sharper green character, useful when more diffusion 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
Under evaluation by RIFM as part of ester group assessment program.
Sustainability
As a synthetic material, production can be optimized for minimal environmental impact through green chemistry principles. Being petroleum-derived, its carbon footprint depends on manufacturing processes and energy sources. Future development may explore bio-based routes using fermentation-derived alcohols.
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References
- IFRA Standards Library (2023). 49th Amendment. IFRA Standards
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 1370711-06-0Physical Properties
| Molecular Weight | 170.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.2🔬 PubChem |
| Boiling Point | 197 °C🔬 EPA CompTox |
| Vapor Pressure | 0.8026 mmHg @ 25°C📊 OPERA |
| Flash Point | 72 °C🔬 EPA CompTox |
| Involatility Index | 0.0663💻 Calculated |
| log Kp (skin permeability) | -1.467💻 Calculated |
| SMILES | CCC(C(C)C)OC(=O)C=CC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | citrusgreen• leffingwell |
| Functional Groups | esteretheralkene💻 RDKit |
Physical data: PubChem (NIH/NLM), U.S. EPA CompTox Dashboard, EPA OPERA models, RDKit. Odor & flavor: Arctander (Perfume & Flavor Chemicals), Fenaroli's Handbook of Flavor Ingredients, Leffingwell. Thresholds: van Gemert (Compilations of Odour Threshold Values). Regulatory: IFRA Standards 51st, FEMA GRAS. Trade names: Surburg (Common Fragrance & Flavor Materials). All data compiled and cross-referenced for perfumertools.com.
Physicochemical Properties
DTXSID: DTXSID60889297
Physical Properties
| Molecular Weight | 170.252 g/mol🔬 EPA CompTox |
| Density | 0.885 g/cm^3🔬 EPA CTX |
| Boiling Point | 197 °C🔬 EPA CTX |
| Melting Point | -30.391 °C📊 OPERA |
| Flash Point | 72 °C🔬 EPA CTX |
| Refractive Index | 1.437 Dimensionless📊 OPERA |
| Molar Volume | 191.453 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.75 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.325 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.325 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.45 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.803 mmHg🔬 EPA CTX |
| Surface Tension | 26.411 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.
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