Butyl octanoate (CAS 589-75-3) — Sweet Middle Note Fragrance Ingredient
Butyl octanoate
CAS 589-75-3
What Is Butyl octanoate?
Butyl octanoate is a synthetic ester commonly used in fragrances to create fruity, tropical, and creamy notes. You’ll encounter it in tropical-inspired perfumes, body lotions, and some food flavorings. This ingredient matters because it adds a smooth, pineapple-like sweetness without being overpowering, helping perfumers build balanced fruity accords that feel natural and refreshing.
Safety Profile
GENERALLY SAFEWhat Does Butyl octanoate Smell Like?
Butyl octanoate bursts with a juicy pineapple top note that quickly settles into a creamy coconut heart. Imagine biting into a perfectly ripe golden pineapple, then transitioning to the milky sweetness of fresh coconut water. The dry-down reveals a subtle waxy undertone reminiscent of beeswax candles, giving it excellent tenacity among fruity notes. Unlike sharper citrus esters, this molecule maintains a rounded, almost velvety texture throughout its evolution.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to amplify the tropical coconut-pineapple accord, blending seamlessly with lime and rum notes to create a photorealistic Caribbean cocktail effect.
Provides the creamy tropical foundation that supports the solar floral accord, adding body to the coconut without overwhelming the delicate white flowers.
2D Molecular Structure
SMILES: CCCCCCCC(=O)OCCCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Butyl octanoate belongs to the ester class, formed through esterification of butanol and octanoic acid. Industrially produced via acid-catalyzed Fischer esterification, this achiral molecule is valued for its high purity and consistency in synthetic production. Its relatively long carbon chain (12 carbons total) contributes to both its tropical odor profile and moderate volatility.
Physical & Chemical Properties
| Boiling Point | 210-215 °C (estimated) |
|---|---|
| Density | 0.86 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-3% | Up to 5% | Tropical/fruity accords |
| Body Care | 0.1-1% | Up to 2% | Adds creamy sweetness |
Classic Accords
Tip: Use with white musks to extend the fruity dry-down without adding powderiness.
Alternatives & Comparisons
More intense pineapple character with higher volatility, better for bright top notes.
Shorter-chain alternative for lighter, more apple-like fruity effects.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions (as of Amendment 51).
RIFM Assessment
Considered safe for current fragrance use levels by RIFM.
Sustainability
As a synthetic ingredient, butyl octanoate has consistent production with minimal batch variation. The petrochemical feedstock raises some environmental concerns, but its high odor potency means very small quantities are needed. No known issues with agricultural sourcing or habitat impact.
Explore Butyl octanoate
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781439817131
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 589-75-3Physical Properties
| Molecular Weight | 200.32 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.4🔬 PubChem |
| Boiling Point | 240.5 °C🔬 EPA CompTox |
| Vapor Pressure | 0.017 mmHg @ 25°C📊 OPERA |
| Flash Point | 99 °C🔬 EPA CompTox |
| Involatility Index | 0.0013💻 Calculated |
| log Kp (skin permeability) | -0.798💻 Calculated |
| SMILES | CCCCCCCC(=O)OCCCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 3.9 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralfruitygreen• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “NOTE: Caprylic acid is also a common commercial name for 2-Ethyl hexanoic acid. It is most conceivable that the very contradictory odor/flavor descriptions of this ester in various publications may be due to the fact that there are esters of both acids sold under the name "Butyl caprylate".”📖 Arctander | |
Flavor Notes (Arctander)
| “Fruity-green, slightly oily and floral. Refreshing fruity, slightly green taste. Used in flavor compositions for imitation Apple, Cognac, Gooseberry, Wine, Pear, etc. NOTE: Caprylic acid is also a common commercial name for 2-Ethyl hexanoic acid. It is most conceivable that the very contradictory od”📖 Arctander |
Regulatory Status
| 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: DTXSID0060432
Physical Properties
| Molecular Weight | 200.322 g/mol🔬 EPA CompTox |
| Density | 0.871 g/cm^3📊 OPERA |
| Boiling Point | 240.5 °C🔬 EPA CTX |
| Melting Point | -42.9 °C🔬 EPA CTX |
| Flash Point | 99.075 °C🔬 EPA CTX |
| Refractive Index | 1.43 Dimensionless📊 OPERA |
| Molar Volume | 230.099 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.531 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.531 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.531 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.08 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.024 mmHg📊 OPERA |
| Viscosity | 2.252 cP📊 OPERA |
| Surface Tension | 28.169 dyn/cm📊 OPERA |
| Thermal Conductivity | 140.46 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 | 0 count💻 Computed |
| Molar Refractivity | 59.418 cm^3/mol📊 OPERA |
| Polarizability | 23.555 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.
Related Research
- 3-Hexyldihydrofuran-2(3H)-one (CAS 18436-37-8) — Sweet Heart Note Fragrance Ingredient
- beta-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one (CAS 35044-68-9) — Woody Middle Note Fragrance Ingredient
- Lactic acid (CAS 50-21-5) — Sweet Not typically used as fragrance Note Fragrance Ingredient
- Benzenemethanol, alpha-methylene-, acetate (CAS 2206-94-2) — Floral Top to middle Note Fragrance Ingredient
![5H-Cyclopenta[H]quinazoline, 6,7,8,9-tetrahydro-7,7,8,9,9-pentamethyl- (CAS 1315251-11-6) — Woody Middle to base Note Fragrance Ingredient](https://thegoodscents.company/wp-content/uploads/2026/04/5h-cyclopenta-h-quinazoline-6-7-8-9-tetrahydro-7-7-8-9-9-pen-1-768x439.webp)
