2-Phenylethyl valerate (CAS 7460-74-4) — Floral Heart Note Fragrance Ingredient
2-Phenylethyl valerate
CAS 7460-74-4
What Is 2-Phenylethyl valerate?
2-Phenylethyl valerate is a synthetic fragrance ingredient used in perfumes and flavored products. It combines floral rose-like notes with fruity, slightly green undertones. You’ll encounter it in floral bouquets and fruity gourmand fragrances. This ester matters because it bridges floral and fruity accords, offering perfumers a versatile tool for creating complex, evolving scent profiles. Its balanced character makes it particularly useful in modern fragrance design where naturalness and diffusion are valued.
Safety Profile
GENERALLY SAFEWhat Does 2-Phenylethyl valerate Smell Like?
2-Phenylethyl valerate opens with a bright, fruity burst reminiscent of ripe apples and pears, quickly revealing a lush floral heart that carries the characteristic rosy sweetness of phenethyl alcohol. The valerate esterification adds a creamy, slightly green nuance that prevents the floralcy from becoming cloying. As it dries down, it leaves a soft, musky trail with subtle honeyed undertones. The evolution is remarkably smooth, transitioning from juicy to powdery without sharp edges, making it particularly useful in fruity-floral compositions where seamless blending is desired.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to bridge the grapefruit top with jasmine heart, adding a fruity-floral fullness that enhances the fragrance’s youthful vibrance.
Contributes to the gourmand floral effect, blending iris with praline through its creamy fruity-floral character.
Helps create the signature fruity floralcy, supporting the strawberry note while adding diffusion to the violet heart.
Used in small amounts to round out the citrus top notes and provide a subtle floral lift to the woody base.
Adds a juicy dimension to the explosive floral bouquet, helping balance the sweetness with its green fruity facets.
2D Molecular Structure
SMILES: CCCCC(=O)OCCC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
2-Phenylethyl valerate is an ester formed by the condensation of phenethyl alcohol and valeric acid. As a synthetic material, it’s typically produced through acid-catalyzed esterification. The molecular structure combines an aromatic phenyl ring with an aliphatic ester chain, giving it both floral and fruity olfactory properties. The five-carbon valerate moiety contributes to its distinctive fruity-green character, while the phenethyl component provides the rose-like floralcy. This balanced structure makes it particularly useful in fragrance applications where a natural-seeming fruity floral effect is desired without the volatility issues of some natural materials.
Physical & Chemical Properties
| Boiling Point | ~250 °C (estimated) |
|---|---|
| Density | ~0.98 g/cm³ (estimated) |
| Vapor Pressure | Low (estimated) |
| Solubility | Soluble in alcohol, oils; slightly soluble in water |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Fruity-floral modifier |
| Personal Care | 0.1-1% | Up to 3% | Floral enhancer |
| Home Care | 0.01-0.5% | Up to 1% | Fruity nuance |
| Flavor | 10-50 ppm | Up to 100 ppm | Fruity note |
Classic Accords
Tip: Use to soften harsh floral notes and add natural fruity depth to rose reconstructions.
Alternatives & Comparisons
More floral with less fruity character, better for straight rose effects without the green nuance.
When more tenacity and jasmine-like character is needed, though less fruity.
For pure fruity sweetness without the floral component.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions. Not listed in any current amendment.
RIFM Assessment
Considered safe as used in fragrance applications based on structural analogs.
Sustainability
As a synthetic material, 2-phenylethyl valerate offers consistent quality without natural variation. Its production avoids agricultural impacts associated with natural extracts. The esterification process is relatively energy-efficient compared to some other synthetic routes. Being produced in controlled industrial settings, it doesn’t contribute to deforestation or habitat loss. However, like all synthetic ingredients, it relies on petrochemical feedstocks, though these are increasingly being supplemented with bio-based alternatives in modern production methods.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781420090869
- Arctander, S. (1969). Perfume and Flavor Chemicals. Allured Publishing. Allured
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 7460-74-4Physical Properties
| Molecular Weight | 206.28 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.7🔬 PubChem |
| Boiling Point | 268 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.331💻 Calculated |
| SMILES | CCCCC(=O)OCCC1=CC=CC=C1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralsweet• leffingwell |
| Functional Groups | esteretheraromatic💻 RDKit |
| “Warm, fruity-rosy, herbaceous-tobacco-like odor of good tenacity.”📖 Arctander | |
Flavor Notes (Arctander)
| “Sweet, pungent-fruity taste in concentrations below 10 ppm. The ester finds some use in flavor compositions for its pleasant modifying effect in Aperi- cot, Apple, Pineapple, Peach, etc. but the iso-Valerate (see next) is more commonly used as a flavor material).”📖 Arctander |
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: DTXSID9064712
Physical Properties
| Molecular Weight | 206.285 g/mol🔬 EPA CompTox |
| Density | 0.98 g/cm^3🔬 EPA CTX |
| Boiling Point | 268 °C🔬 EPA CTX |
| Melting Point | 6.536 °C📊 OPERA |
| Flash Point | 111.964 °C📊 OPERA |
| Refractive Index | 1.495 Dimensionless📊 OPERA |
| Molar Volume | 208.267 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.594 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.594 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.594 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.91 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.012 mmHg📊 OPERA |
| Viscosity | 6.596 cP📊 OPERA |
| Surface Tension | 35.101 dyn/cm📊 OPERA |
| Thermal Conductivity | 140.871 mW/(m*K)📊 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 | 6 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 60.741 cm^3/mol📊 OPERA |
| Polarizability | 24.08 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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