3-Methylbutyraldehyde (CAS 590-86-3) — Green Top Note Fragrance Ingredient
3-Methylbutyraldehyde
CAS 590-86-3
What Is 3-Methylbutyraldehyde?
3-Methylbutyraldehyde is a synthetic aroma chemical that creates a powerful, fruity-green odor. You’ll encounter it in fragrances and some flavored products. This ingredient matters because it adds a crisp, apple-like top note that perfumers use to create fresh, natural-smelling accords at very low concentrations.
Safety Profile
USE WITH AWARENESSWhat Does 3-Methylbutyraldehyde Smell Like?
3-Methylbutyraldehyde bursts with an intense, piercing green apple skin character that evolves into a fermented fruit nuance. The initial impression is like biting into a slightly overripe Granny Smith apple with a metallic edge. As it dries down, it reveals a nutty, almost almond-like depth that blends well with woody notes. The dry-out is surprisingly tenacious for an aldehyde, leaving a faint trace of malt and green leaves.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here in minute quantities to enhance the crisp violet leaf and citrus opening, contributing to that legendary ‘just-cut grass’ freshness.
Jean-Claude Ellena employs it to create the illusion of unripe mango skin, blending with grapefruit and calamus for a watery green effect.
2D Molecular Structure
SMILES: CC(C)CC=O
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Methylbutyraldehyde is a branched-chain aldehyde (C5H10O) belonging to the valeraldehyde family. Industrially produced via hydroformylation of isobutene or oxidation of isoamyl alcohol. The molecule exists as two enantiomers, with the (R)-form occurring naturally in some fruits and fermented products. Its reactivity makes it prone to oxidation and polymerization, requiring stabilizers in commercial formulations.
Physical & Chemical Properties
| Boiling Point | 92-94 °C |
|---|---|
| Density | 0.80 g/cm³ |
| Refractive Index | 1.390-1.395 |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.01-0.1% | Up to 0.5% | Powerful modifier – use sparingly |
| Functional Fragrance | 0.001-0.01% | Up to 0.05% | For green apple shampoo/cleaner scents |
Classic Accords
Tip: Always pre-dilute to 1% or lower before incorporating – this material can overwhelm a blend at full strength.
Alternatives & Comparisons
For a greener, leafier alternative with less fruity character. More stable in formulations but requires higher usage.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific restrictions under IFRA 51st Amendment. General aldehyde precautions apply.
GHS Classification
RIFM Assessment
RIFM assessment complete – safe for use at current industry levels with recommended precautions.
Sustainability
Synthesized from petrochemical feedstocks, though some producers are exploring bio-based routes using fermentation-derived isobutanol. The material’s potency means very small quantities are needed, reducing environmental impact per kilo of finished product.
Explore 3-Methylbutyraldehyde
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 9781420090869
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 590-86-3Physical Properties
| Molecular Weight | 86.13 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1🔬 PubChem |
| Boiling Point | 92.5 °C🔬 EPA CompTox |
| Vapor Pressure | 50 mmHg @ 25°C📊 OPERA |
| Flash Point | 12.8 °C🔬 EPA CompTox |
| Involatility Index | 5.8066💻 Calculated |
| log Kp (skin permeability) | -2.515💻 Calculated |
| SMILES | CC(C)CC=O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Very fast💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | fruitygreenpungent• leffingwell |
| Functional Groups | aldehyde💻 RDKit |
| “In extreme dilution, the odor becomes fruity, rather pleasant, and the flavor is Peach-like, heavy-fruity below 10 ppm.”📖 Arctander | |
| 3-Methylbutyraldehyde has a choking, powerful, acrid, pungent, apple-like odor. This compound is also reported to have a fruity, fatty, animal, almond odor.📖 Fenaroli | |
Flavor Notes (Arctander)
| “In extreme dilution, the odor becomes fruity, rather pleasant, and the flavor is Peach-like, heavy-fruity below 10 ppm. It finds considerable use in flavor compositions, mainly for imitation Butter, Chocolate, Cocoa, Nut, Coffee, Caramel, etc. and in many fruit complexes. The concentration in finish”📖 Arctander |
Sensory Thresholds
| Odor Detection Threshold | 0.005 ppm (n=7)📖 van Gemert |
Regulatory Status
| FEMA Number | FEMA 2692⚖️ 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: DTXSID1021619
Physical Properties
| Molecular Weight | 86.134 g/mol🔬 EPA CompTox |
| Density | 0.797 g/cm^3🔬 EPA CTX |
| Boiling Point | 92.06 °C🔬 EPA CTX |
| Melting Point | -51.759 °C🔬 EPA CTX |
| Flash Point | 0.686 °C🔬 EPA CTX |
| Refractive Index | 1.383 Dimensionless📊 OPERA |
| Molar Volume | 108.764 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 8.905 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 1.164 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.164 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 2.82 Log10 unitless📊 OPERA |
| Water Solubility | 0.145 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 50.631 mmHg🔬 EPA CTX |
| Viscosity | 0.554 cP📊 OPERA |
| Surface Tension | 22.802 dyn/cm📊 OPERA |
| Thermal Conductivity | 136.587 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 25.359 cm^3/mol📊 OPERA |
| Polarizability | 10.053 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
- 2(4H)-Benzofuranone, 5,6-dihydro-3,6-dimethyl- (CAS 80417-97-6) — Woody Middle to base Note Fragrance Ingredient
- Alcohols, C11-14-isoalcohols, C13-rich, ethoxylated (CAS 78330-21-9) — Citrus N/A Note Fragrance Ingredient
- Habanolide (Cervolide) (CAS 34902-57-3) — Musky Heart Note Fragrance Ingredient
- 5-(cis-3-Hexenyl)dihydro-5-methyl-2(3H)furanone (CAS 70851-61-5) — Green Top to Mid Note Fragrance Ingredient
