4-(3,4-Methylenedioxyphenyl)-2-butanone (CAS 55418-52-5) — Spicy Heart to Base Note Fragrance Ingredient
4-(3,4-Methylenedioxyphenyl)-2-butanone
CAS 55418-52-5
What Is 4-(3,4-Methylenedioxyphenyl)-2-butanone?
4-(3,4-Methylenedioxyphenyl)-2-butanone is a synthetic fragrance compound with a warm, spicy, and slightly woody aroma. It is commonly used in perfumes, candles, and personal care products to add depth and complexity. This ingredient matters because it provides a key olfactory character in oriental and spicy fragrance compositions, enhancing their richness and longevity.
Safety Profile
USE WITH AWARENESSWhat Does 4-(3,4-Methylenedioxyphenyl)-2-butanone Smell Like?
4-(3,4-Methylenedioxyphenyl)-2-butanone unfolds with an initial warm, spicy burst reminiscent of cinnamon and clove, layered with a subtle woody undertone. As it evolves, the heart reveals a rich, slightly sweet, and resinous character, akin to dried fruits and amber. The dry-down is smooth and persistent, leaving a soft, balsamic trail with hints of vanilla and tobacco. Its complex profile makes it a versatile player in oriental and gourmand accords.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to amplify the spicy, woody core, blending with saffron and chili for a bold, modern oriental.
Contributes to the rich, resinous depth, enhancing the exotic spice and amber accord.
Adds warmth and complexity to the clove and cinnamon heart, balancing the floral notes.
Used in the spicy base to complement the vanilla and tonka bean, creating a long-lasting trail.
Enhances the oriental warmth, blending with sandalwood and amber for a sensual dry-down.
2D Molecular Structure
SMILES: CC(=O)CCC1=CC2=C(OCO2)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
4-(3,4-Methylenedioxyphenyl)-2-butanone belongs to the class of aromatic ketones, characterized by a methylenedioxy phenyl group attached to a butanone chain. It is synthesized through the condensation of piperonal with methyl ethyl ketone under acidic conditions, yielding a compound with a distinctive spicy-woody odor. The methylenedioxy group contributes to its stability and persistence, while the ketone functionality adds a subtle sweetness. This molecule is chiral, though the synthetic version is typically racemic.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Adds spicy depth to oriental accords |
| Personal Care | 0.5-1.5% | Up to 2% | Used in soaps and lotions for warmth |
| Home Fragrance | 2-4% | Up to 6% | Enhances candle and diffuser blends |
Classic Accords
Tip: Use in small amounts to avoid overpowering other notes; pairs well with sweet and woody materials.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions currently apply to 4-(3,4-Methylenedioxyphenyl)-2-butanone.
GHS Classification
RIFM Assessment
RIFM has evaluated this compound as safe for use in fragrances at current levels.
Sustainability
As a synthetic molecule, 4-(3,4-Methylenedioxyphenyl)-2-butanone is produced through controlled chemical processes, minimizing environmental impact compared to natural extraction. Its synthesis avoids the need for plant-derived resources, though petrochemical feedstocks are used. Manufacturers are increasingly adopting green chemistry principles to reduce waste and energy consumption.
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References
- PubChem Compound Summary for 4-(3,4-Methylenedioxyphenyl)-2-butanone PubChem
- Bickers et al. (2005). Safety assessment of fragrance ingredients. Food and Chemical Toxicology. PMID 16112335
- IFRA Standards Library IFRA
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 55418-52-5Physical Properties
| Molecular Weight | 192.21 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.8🔬 PubChem |
| Boiling Point | 176 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.594💻 Calculated |
| SMILES | CC(=O)CCC1=CC2=C(C=C1)OCO2🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
Odor & Flavor
| Primary Descriptors | berrycherryfloralsweetwoody• leffingwell |
| Functional Groups | ketoneetheraromatic💻 RDKit |
| “159-306; 7-203; 7-348; 31-84; 68-990; 90-526; 103-273; there is some confusion in the literature on the subjects: Heliotropylidene Acetone and Heliotropyl acetone. The latter is often described as having a "strong, sharp, peppery, chemical odor", a description which seems to refer to another chemical, probably Methystione, the unsaturated condensation product.”📖 Arctander | |
| 4-(3,4-Methylenedioxyphenyl)-2-butanone has an intensely sweet, floral, slightly woody odor reminiscent of raspberry, cotton candy (i.e., candy floss) with a cassie, heliotrope association.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Practically insoluble in water, soluble in alcohol, miscible with most perfume and flavor oils. The taste in dilutions below 50 ppm is sweet, somewhat fruity and "Cherry-pit"-like. Higher concentrations tend to show a somewhat bitter taste. Heliotropyl acetone finds use in flavor compositions for im”📖 Arctander |
Regulatory Status
| FEMA Number | FEMA 2701⚖️ FEMA GRAS |
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
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: DTXSID0047161
Physical Properties
| Molecular Weight | 192.214 g/mol🔬 EPA CompTox |
| Density | 1.159 g/cm^3📊 OPERA |
| Boiling Point | 284.846 °C📊 OPERA |
| Melting Point | 53 °C🔬 EPA CTX |
| Flash Point | 123.515 °C📊 OPERA |
| Refractive Index | 1.539 Dimensionless📊 OPERA |
| Molar Volume | 163.562 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.148 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 1.946 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.946 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.91 Log10 unitless📊 OPERA |
| Water Solubility | 0.005 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.001 mmHg📊 OPERA |
| Viscosity | 6.405 cP📊 OPERA |
| Surface Tension | 43.29 dyn/cm📊 OPERA |
| Thermal Conductivity | 137.356 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 35.53 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 51.259 cm^3/mol📊 OPERA |
| Polarizability | 20.321 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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