3-Phenylbutanal (CAS 16251-77-7) — Sweet Heart Note Fragrance Ingredient
3-Phenylbutanal
CAS 16251-77-7
What Is 3-Phenylbutanal?
3-Phenylbutanal is a synthetic fragrance ingredient that creates rich, floral-honey notes in perfumes and personal care products. You’ll encounter it in fine fragrances, soaps, and air fresheners where it adds depth and warmth. This molecule matters because it bridges floral and gourmand accords, offering perfumers a versatile tool for creating complex scent profiles without relying solely on natural extracts.
Safety Profile
USE WITH AWARENESSWhat Does 3-Phenylbutanal Smell Like?
3-Phenylbutanal unfolds with an initial burst of honeyed florals reminiscent of lily and jasmine, quickly revealing a plush, almost edible core that suggests candied almonds dipped in vanilla. As it evolves, the scent develops a subtle green undertone that prevents cloying sweetness, finishing with a whisper of clean musk that lingers close to the skin. The dry-down exhibits remarkable tenacity for a synthetic, behaving like a natural extract with its gradual transformation from bright top notes to a comforting, skin-like base.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a floral enhancer to amplify the jasmine and ylang-ylang heart, adding honeyed depth without overpowering the delicate floral bouquet.
Provides the gourmand bridge between iris and praline notes, creating the signature edible floral effect that defines this modern classic.
Works synergistically with coffee and vanilla accords to produce the fragrance’s addictive, slightly narcotic floral-gourmand character.
Enhances the candied floral effect of the patchouli-vanilla base while preventing the composition from becoming too powdery.
Contributes to the duality of the fragrance by reinforcing both the floral tonality and the underlying almond-tonka gourmand aspects.
2D Molecular Structure
SMILES: CC(CC=O)C1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Phenylbutanal belongs to the aromatic aldehyde class, structurally featuring a phenyl group attached to a butanal chain. While not found in nature, it shares structural similarities with naturally occurring phenylpropanoids. Industrially produced through Friedel-Crafts acylation followed by reduction, this chiral molecule exists as enantiomers that may exhibit different odor profiles. The aldehyde group contributes to its reactivity and volatility, while the phenyl ring provides stability and influences its substantivity on skin.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | ~230 °C (estimated) |
| Density | ~1.01 g/cm³ (estimated) |
| Refractive Index | ~1.525 (estimated) |
| Solubility | Soluble in alcohol, oils; slightly soluble in water |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 3% | Floral-gourmand modifier |
| Soap | 0.1-0.5% | Up to 1% | Stable in alkaline conditions |
| Detergent | 0.05-0.2% | Up to 0.3% | Provides lasting floral notes |
| Candles | 0.3-1% | Up to 1.5% | Good heat stability |
Classic Accords
Tip: Use with citrus top notes to prevent the floral-honey character from becoming too heavy in the opening.
Alternatives & Comparisons
More floral-green with less honeyed character; better for fresh floral compositions but lacks the gourmand depth.
Offers similar floral enhancement with added marine freshness; ideal for aquatic or modern floral fragrances.
Provides floral-anisic character rather than honeyed notes; suitable when a powdery-floral effect is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions under Amendment 49. General aldehyde precautions apply.
EU Allergen Declaration
Not listed in EU allergen regulation (EC) No 1223/2009 Annex III.
GHS Classification
RIFM Assessment
RIFM has reviewed safety data confirming safe use at current industry levels.
Sustainability
As a synthetic material, 3-Phenylbutanal offers consistent quality without natural resource depletion. Production typically uses benzene derivatives from petroleum feedstocks, though newer green chemistry routes are being explored. Its potency means small quantities achieve desired effects, reducing overall environmental load compared to some natural alternatives.
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References
- Bauer et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH. ISBN 9783527619580
- IFRA Standards Library. Amendment 49. IFRA Standards
- Sell, C. (2006). The Chemistry of Fragrances. RSC Publishing. ISBN 9780854048243
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 16251-77-7Physical Properties
| Molecular Weight | 148.2 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.9🔬 PubChem |
| Boiling Point | 228 °C🔬 EPA CompTox |
| Vapor Pressure | 0.2325 mmHg @ 25°C📊 OPERA |
| Flash Point | 100 °C🔬 EPA CompTox |
| Involatility Index | 0.0206💻 Calculated |
| log Kp (skin permeability) | -2.255💻 Calculated |
| SMILES | CC(CC=O)C1=CC=CC=C1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.9 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralsweet• leffingwell |
| Functional Groups | aldehydearomatic💻 RDKit |
Regulatory Status
| IFRA Listed | Yes — see IFRA Standards for category limits⚖️ IFRA 51 |
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: DTXSID4047098
Physical Properties
| Molecular Weight | 148.205 g/mol🔬 EPA CompTox |
| Density | 0.989 g/cm^3🔬 EPA CTX |
| Boiling Point | 227.925 °C🔬 EPA CTX |
| Melting Point | 7.131 °C📊 OPERA |
| Flash Point | 99 °C🔬 EPA CTX |
| Refractive Index | 1.502 Dimensionless📊 OPERA |
| Molar Volume | 153.331 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 40.6 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.394 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.394 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.05 Log10 unitless📊 OPERA |
| Water Solubility | 0.013 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.233 mmHg🔬 EPA CTX |
| Viscosity | 2.375 cP📊 OPERA |
| Surface Tension | 34.478 dyn/cm📊 OPERA |
| Thermal Conductivity | 141.546 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 45.258 cm^3/mol📊 OPERA |
| Polarizability | 17.941 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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