Molekula
Isopentyl hexanoate
Supplying 4,500+ customers in over 80 countries
ISO 9001:2015 & ISO 14001:2015 certified · Supplying laboratories and industry since 2000 · Listed pack sizes are a starting point — we manufacture, source and repack to the quantity you need
Isopentyl hexanoate is an ester with a fruity, apple-like aroma, widely used in perfumery, food flavoring, and fragrance formulations for its natural scent profile. It is a colorless liquid with a characteristic sweet, green apple odor, derived synthetically or from natural sources. This chemical has a CAS number of 2198-61-0, with the molecular formula CH3(CH2)4COO(CH2)2CH(CH3)2 and a molecular weight of 186.29 g/mol. It is stable at ambient storage conditions but requires proper handling due to its warning-level hazards. Molekula supplies Isopentyl hexanoate from research to bulk quantities with full documentation and ISO 9001:2015 traceability.
Example image for illustration only. Other packaging and pack sizes are available.
Pricing & pack sizes
Pack sizes & pricing
Pricing on request — packs available from research to bulk quantities.
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Tell us how much you need and when — drums, IBCs, sacks or a one-off bulk lot. We'll manufacture or source it and come back with a price.
Prices exclude VAT/sales tax and shipping.
Specifications
| Property | Value |
|---|---|
| Appearance | Colourless liquid |
| Refractive Index | 1.4160 - 1.4240 |
| Assay | ≥98% |
| Relative density | 0.854-0.866 |
| Acid Value (mg KOH/g) | ≤1.0% |
Storage & handling
| Property | Value |
|---|---|
| Storage Temperature | Ambient |
| Flash Point | 85 °C |
| Acidity | Neutral |
Literature values
Published physical properties of the substance, not batch specifications.
| Property | Value |
|---|---|
| Boiling Point | 225 to 226 °C at 760 mmHg |
| Solubility (other solvents) | Soluble in ethanol and fixed oils, insoluble in glycerol, propylene glycol and water |
Source: PubChem CID 16617 (Human Metabolome Database (HMDB), Joint FAO/WHO Expert Committee on Food Additives (JECFA))
Identification
| Property | Value |
|---|---|
| SKU | 90036651 |
| CAS Number | 2198-61-0 |
| IUPAC Name | 3-methylbutyl hexanoate |
| EC Number | 218-600-8 |
| Molecular Formula | CH3(CH2)4COO(CH2)2CH(CH3)2 |
| Molecular Weight | 186.29 |
| Exact Mass | 186.162 |
| SMILES | CCCCCC(=O)OCCC(C)C |
| InChIKey | XVSZRAWFCDHCBP-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3 |
| PubChem CID | 16617 |
| REACH Code | Y113 |
| TSCA Listed | Yes |
| HTS Code | 29159050 |
| Tariff Code | 2915907098 |
Safety & GHS
Hazard statements
- H227 Combustible liquid
Precautionary statements
- P210 Keep away from heat/sparks/open flames/hot surfaces - No smoking
- P264 Wash thoroughly after handling
- P280 Wear protective gloves/protective clothing/eye protection/face protection
Documents
Safety Data Sheets (SDS)
Available in English, French, German, Italian, Spanish.
Certificate of Analysis (CoA) by batch
Enter a lot or batch number to retrieve the CoA for that specific batch. We can generate one from spec data if no PDF is on file.
Synonyms
- 3-Methylbutyl hexanoate
- FEMA No. 2075
- Hexanoic acid, 3-methylbutyl ester
- Hexanoic acid, isopentyl ester
- Isoamyl caproate
- ISOAMYL HEXANOATE
- Isoamyl hexanoate (natural)
- Isopentyl alcohol, hexanoate
- Isopentyl caproate
- Isopentyl-n-hexanoate
Frequently asked questions
What is isopentyl hexanoate commonly used for?
Isopentyl hexanoate is primarily used as a synthetic flavor and fragrance compound, mimicking the scent of apples, pears, and other fruity aromas in food, beverages, and cosmetics.
What is the chemical formula and molecular weight of isopentyl hexanoate?
The chemical formula is **CH₃(CH₂)₄COO(CH₂)₂CH(CH₃)₂**, and the molecular weight is **186.29 g/mol**.
How should isopentyl hexanoate be stored?
Store in a tightly sealed container at **ambient temperature**, away from heat, sparks, and open flames.
What grades or purities of isopentyl hexanoate does Molekula supply?
Molekula supplies **food-grade and cosmetic-grade isopentyl hexanoate** with high purity (typically ≥98%).
Can Molekula supply isopentyl hexanoate in bulk quantities?
Yes, Molekula can provide isopentyl hexanoate in bulk, with customizable packaging options for large-scale orders.
What documentation comes with an order of isopentyl hexanoate?
Each order includes a **Certificate of Analysis (CoA)**, Material Safety Data Sheet (MSDS), and batch-specific documentation for traceability.
Ready to order or need a custom pack?
Tell us the product, grade, and quantity — Molekula usually responds within one working day with pricing and lead time.