Phenethyl octanoate (CAS 5457-70-5) — Floral Heart Note Fragrance Ingredient
Phenethyl octanoate
CAS 5457-70-5
What Is Phenethyl octanoate?
Phenethyl octanoate is a synthetic ester used in perfumery for its fruity, rosy, and slightly honeyed aroma. It’s commonly found in personal care products like soaps and lotions. This ingredient matters because it adds a natural-seeming floral-fruity nuance without relying on botanical extracts, making formulations more stable and consistent.
Safety Profile
GENERALLY SAFEWhat Does Phenethyl octanoate Smell Like?
Phenethyl octanoate opens with a burst of ripe pear and apricot, quickly settling into a heart of rosy florals with a waxy, honeyed undertone. The dry-down reveals a subtle clean muskiness reminiscent of fresh linen. Its evolution is linear but maintains a delicate fruity-floral character throughout.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the floral bouquet, adding a modern fruity-rosy facet that bridges the aldehydic top and powdery base.
Provides a fresh fruity counterpoint to the chypre structure, making the floral heart more approachable.
2D Molecular Structure
SMILES: CCCCCCCC(=O)OCCC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Phenethyl octanoate is an ester formed by the condensation of phenethyl alcohol and octanoic acid. It belongs to the class of aromatic esters commonly used in fragrance for their stability and tenacity. Synthesized via Fischer esterification, its balanced hydrophobicity (moderate XLogP) makes it versatile in both alcohol-based and oil-based formulations.
Physical & Chemical Properties
| Boiling Point | ~300 °C |
|---|---|
| Density | ~0.95 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Floral-fruity modifier |
| Personal Care | 0.5-1% | Up to 2% | Adds subtle fruity notes |
Classic Accords
Tip: Use to round off harsh floral notes or add natural-seeming fruitiness without sweetness.
Alternatives & Comparisons
When a lighter, more volatile fruity note is desired.
For a more tropical, apple-like fruit character.
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
RIFM assessment confirms safe use at current industry levels.
Sustainability
Synthesized from petrochemical feedstocks, but requires minimal quantities due to high potency. More sustainable than natural extracts requiring agricultural land.
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References
- Arctander, S. (1969). Perfume and Flavor Chemicals.
- PubChem Compound Summary for Phenethyl octanoate PubChem
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 5457-70-5Physical Properties
| Molecular Weight | 248.36 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 5.1🔬 PubChem |
| Boiling Point | 295 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -0.594💻 Calculated |
| SMILES | CCCCCCCC(=O)OCCC1=CC=CC=C1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| Primary Descriptors | earthyfloralfruitygreen• leffingwell |
| Functional Groups | esteretheraromatic💻 RDKit |
| “Mild, fruity-winey odor with a peculiar”📖 Arctander | |
| Phenethyl octanoate has a mild, fruity, wine-like odor.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Mild, fruity-winey taste in concentrations The author has no record of its use in flavors.”📖 Arctander |
Sensory Thresholds
| Odor Detection Threshold | 561.9951 ppm (n=3)📖 van Gemert |
Regulatory Status
| IOFI Classification | Nature Identical📖 Fenaroli |
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: DTXSID4063909
Physical Properties
| Molecular Weight | 248.366 g/mol🔬 EPA CompTox |
| Density | 0.975 g/cm^3🔬 EPA CTX |
| Boiling Point | 295.5 °C🔬 EPA CTX |
| Melting Point | 15.163 °C📊 OPERA |
| Flash Point | 123.534 °C📊 OPERA |
| Refractive Index | 1.491 Dimensionless📊 OPERA |
| Molar Volume | 257.787 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.206 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.206 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.206 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.34 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Viscosity | 8.313 cP📊 OPERA |
| Surface Tension | 34.519 dyn/cm📊 OPERA |
| Thermal Conductivity | 142.597 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 | 9 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 74.64 cm^3/mol📊 OPERA |
| Polarizability | 29.59 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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