Isopropyl acetate (CAS 108-21-4) — Sweet Top Note Fragrance Ingredient
Isopropyl acetate
CAS 108-21-4
What Is Isopropyl acetate?
Isopropyl acetate is a synthetic solvent commonly used in nail polish removers, industrial cleaners, and some cosmetic formulations. It has a fruity, pear-like scent that dissipates quickly. While generally safe in regulated products, its strong volatility means consumers primarily encounter it as a background note in fast-evaporating applications.
Safety Profile
USE WITH AWARENESSWhat Does Isopropyl acetate Smell Like?
Isopropyl acetate delivers an immediate burst of crisp, fruity sharpness reminiscent of overripe pears dropped onto a freshly cleaned laboratory bench. The initial acetone-like bite softens within minutes into a transparent sweetness, like peeling a slightly fermented banana. Unlike more complex esters, it lacks evolution – the entire olfactory experience occurs in a 15-minute window before vanishing completely.
2D Molecular Structure
SMILES: CC(C)OC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
Isopropyl acetate (C5H10O2) is a simple ester formed from acetic acid and isopropanol. Industrial production typically involves direct esterification with acid catalysis. While occasionally found in trace amounts in nature, nearly all commercial material is synthetic. The molecule lacks chirality but shows significant conformational flexibility that contributes to its rapid evaporation profile.
Physical & Chemical Properties
| Boiling Point | 88.5 °C |
|---|---|
| Flash Point | 2 °C |
| Density | 0.872 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial Solvents | 90-100% | N/A | Primary active ingredient |
| Cosmetic Formulations | 0.5-2% | Up to 5% | Fast-evaporating carrier |
Classic Accords
Tip: Use as a transient bridge between citrus top notes and floral midnotes.
Alternatives & Comparisons
Longer-lasting ester variant for formulations needing slightly more persistence.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions – commonly used as solvent in fragrance compounding.
GHS Classification
RIFM Assessment
Not currently evaluated by RIFM due to primary industrial use classification.
Sustainability
Petrochemical-derived but with established recycling pathways for industrial recovery. New bio-based production methods using fermented isopropanol show promise for reducing carbon footprint.
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References
- PubChem Compound Summary for Isopropyl acetate Link
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPerfumer’s Notes
FEMA #: 2926 | IOFI #: Nature Identical
Isopropyl acetate has an intense, fruity odor. On dilution, it has a sweet applelike flavor.
Odor: [‘ethereal’, ‘fruity’, ‘sharp’]
MW: 102.13
LogP: 0.9
Ingredient Data Sheet
CAS 108-21-4Physical Properties
| Molecular Weight | 102.13 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 0.9🔬 PubChem |
| Boiling Point | 87.8 °C🔬 EPA CompTox |
| Vapor Pressure | 1 mmHg @ 25°C📊 OPERA |
| Flash Point | 2.2 °C🔬 EPA CompTox |
| Involatility Index | 0.1066💻 Calculated |
| log Kp (skin permeability) | -2.684💻 Calculated |
| SMILES | CC(C)OC(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | etherealfruitysharp• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “This ester is even more volatile than the n-Propyl acetate (see previous monograph) and it serves similar purposes. There is a slight difference in flavor, more than in odor. The title material is more Apple-like, less heavy-Raspberry-like in its taste.”📖 Arctander | |
| Isopropyl acetate has an intense, fruity odor. On dilution, it has a sweet applelike flavor.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Sweet Apple-like taste in concentrations near 40 ppm. This ester is even more volatile than the n-Propyl acetate (see previous monograph) and it serves similar purposes. There is a slight difference in flavor, more than in odor. The title material is more Apple-like, less heavy-Raspberry-like in its”📖 Arctander |
Sensory Thresholds
| Odor Detection Threshold | 12.8681 ppm (n=27)📖 van Gemert |
Regulatory Status
| FEMA Number | FEMA 2926⚖️ FEMA GRAS |
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
| 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: DTXSID2025478
Physical Properties
| Molecular Weight | 102.133 g/mol🔬 EPA CompTox |
| Density | 0.869 g/cm^3🔬 EPA CTX |
| Boiling Point | 89.034 °C🔬 EPA CTX |
| Melting Point | -72.969 °C🔬 EPA CTX |
| Flash Point | 4.851 °C🔬 EPA CTX |
| Refractive Index | 1.385 Dimensionless📊 OPERA |
| Molar Volume | 114.928 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.122 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 1.267 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.267 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 2.93 Log10 unitless🔬 EPA CTX |
| Water Solubility | 0.267 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 59.249 mmHg🔬 EPA CTX |
| Viscosity | 0.527 cP📊 OPERA |
| Surface Tension | 23.424 dyn/cm📊 OPERA |
| Thermal Conductivity | 134.239 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 | 1 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 26.947 cm^3/mol📊 OPERA |
| Polarizability | 10.683 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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