3-Methylbutyl 2-butenoate (CAS 25415-77-4) — Sweet Top to middle Note Fragrance Ingredient
3-Methylbutyl 2-butenoate
CAS 25415-77-4
What Is 3-Methylbutyl 2-butenoate?
3-Methylbutyl 2-butenoate is a synthetic ester used in fruity and floral fragrances. You’ll encounter it in perfumes, body sprays, and scented products. This ingredient matters because it adds a juicy, ripe fruit character that blends well with other notes, creating modern fruity-floral compositions.
Safety Profile
GENERALLY SAFEWhat Does 3-Methylbutyl 2-butenoate Smell Like?
A vibrant, fruity ester with a juicy peach-apricot character that evolves into a floral-herbal heart. The top note bursts with ripe tropical fruit, reminiscent of overripe mango skins and passionfruit pulp. As it dries, it reveals a subtle green undertone like crushed blackcurrant leaves, finishing with a soft, slightly waxy fruitiness that lingers close to the skin.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the core fruity modifier in this modern gourmand, amplifying the cassis and peach notes while adding diffusion.
Provides the juicy top note that bridges the citrus opening to the floral heart in this solar composition.
2D Molecular Structure
SMILES: CC=CC(=O)OCCC(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Methylbutyl 2-butenoate belongs to the ester class, synthesized through esterification of 2-butenoic acid with 3-methylbutanol. The unsaturated butenoate moiety contributes to its fruity character, while the branched alkyl chain modifies volatility. Typical industrial synthesis involves acid-catalyzed Fischer esterification under controlled conditions to prevent isomerization.
Physical & Chemical Properties
| Boiling Point | Estimated 180-200°C |
|---|---|
| Density | Approx. 0.88 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Fruity modifier |
| Body Care | 0.1-1% | Up to 2% | Juicy accent |
Classic Accords
Tip: Use with ionones to create dimensional fruit effects without becoming candied.
Alternatives & Comparisons
More diffusive with apple-like character when a brighter top note is needed.
Longer-lasting alternative with similar profile but greener undertones.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted under current IFRA standards.
RIFM Assessment
No specific RIFM assessment found; general ester safety protocols apply.
Sustainability
Synthetic production from petrochemical precursors offers consistent quality and reduces agricultural land use compared to natural fruit extracts. Manufacturing typically follows green chemistry principles with high atom economy.
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References
- Bauer et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 25415-77-4Physical Properties
| Molecular Weight | 156.22 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.6🔬 PubChem |
| Boiling Point | 183 °C🔬 EPA CompTox |
| Vapor Pressure | 2.0893 mmHg @ 25°C📊 OPERA |
| Flash Point | 73.4 °C🔬 EPA CompTox |
| Involatility Index | 0.1802💻 Calculated |
| log Kp (skin permeability) | -1.807💻 Calculated |
| SMILES | CC=CC(=O)OCCC(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralsweet• 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: DTXSID1067095
Physical Properties
| Molecular Weight | 156.225 g/mol🔬 EPA CompTox |
| Density | 0.907 g/cm^3📊 OPERA |
| Boiling Point | 188.923 °C📊 OPERA |
| Melting Point | -32.087 °C📊 OPERA |
| Flash Point | 71.088 °C📊 OPERA |
| Refractive Index | 1.435 Dimensionless📊 OPERA |
| Molar Volume | 174.57 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.802 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.802 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.802 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.42 Log10 unitless📊 OPERA |
| Water Solubility | 0.022 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.934 mmHg📊 OPERA |
| Surface Tension | 26.765 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 | 45.536 cm^3/mol📊 OPERA |
| Polarizability | 18.052 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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