Isobutyl hexanoate
- CAS No.
- 105-79-3
- Chemical Name:
- Isobutyl hexanoate
- Synonyms
- ISOBUTYL CAPROATE;2-METHYLPROPYL HEXANOATE;FEMA 2202;Isobutylhexanoat;sobutyl hexanoate;ISOBUTYL HEXANOATE;BUTYL ISO, CAPROATE;BUTYL ISO, HEXANOATE;ISOBUTYL N-HEXANOATE;Isobutyl n-Caproate
- CBNumber:
- CB9746318
- Molecular Formula:
- C10H20O2
- Molecular Weight:
- 172.26
- MDL Number:
- MFCD00048870
- MOL File:
- 105-79-3.mol
- MSDS File:
- SDS
- TDS File:
- TDS
| Melting point | -64.3°C (estimate) |
|---|---|
| Boiling point | 348-350 °C (lit.) |
| Density | 0.856 g/mL at 25 °C (lit.) |
| refractive index |
n |
| FEMA | 2202 | ISOBUTYL HEXANOATE |
| FLAVIS Number | 09.064 | Isobutyl hexanoate |
| Flash point | 169 °F |
| storage temp. | 2-8°C |
| form | clear liquid |
| color | Colorless to Almost colorless |
| Odor | at 100.00 %. fruity pineapple green apple skin green apple sour tropical peach earthy |
| Odor Type | fruity |
| biological source | synthetic |
| JECFA Number | 166 |
| Major Application | flavors and fragrances |
| Cosmetics Ingredients Functions | PERFUMING |
| InChI | 1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3 |
| InChIKey | UXUPPWPIGVTVQI-UHFFFAOYSA-N |
| SMILES | CCCCCC(=O)OCC(C)C |
| LogP | 3.71 |
| CAS DataBase Reference | 105-79-3(CAS DataBase Reference) |
| Substances Added to Food (formerly EAFUS) | ISOBUTYL HEXANOATE |
| FDA 21 CFR | 172.515 |
| EWG's Food Scores | 1 |
| FDA UNII | 2A3X4W9GZ0 |
| NIST Chemistry Reference | Hexanoic acid, 2-methylpropyl ester(105-79-3) |
| EPA Substance Registry System | Hexanoic acid, 2-methylpropyl ester (105-79-3) |
| UNSPSC Code | 12164502 |
| NACRES | NA.21 |
SAFETY
Risk and Safety Statements
| Symbol(GHS) |  GHS07 |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Signal word | Warning | |||||||||
| Hazard statements | H315-H319 | |||||||||
| Precautionary statements | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313 | |||||||||
| Hazard Codes | Xi | |||||||||
| Risk Statements | 36/37 | |||||||||
| Safety Statements | 26 | |||||||||
| WGK Germany | 2 | |||||||||
| RTECS | MO8389000 | |||||||||
| TSCA | TSCA listed | |||||||||
| HS Code | 29156000 | |||||||||
| Storage Class | 10 - Combustible liquids | |||||||||
| Hazard Classifications | Eye Irrit. 2 Skin Irrit. 2 |
|||||||||
| NFPA 704 |
|
Isobutyl hexanoate price More Price(32)
| Manufacturer | Product number | Product description | CAS number | Packaging | Price | Updated | Buy |
|---|---|---|---|---|---|---|---|
| Sigma-Aldrich | W220205 | Isobutyl hexanoate ≥98%, FG | 105-79-3 | sample | $59.8 | 2023-06-20 | Buy |
| Sigma-Aldrich | W220205 | Isobutyl hexanoate ≥98%, FG | 105-79-3 | 1kg | $114 | 2023-06-20 | Buy |
| TCI Chemical | H0110 | Isobutyl Hexanoate >98.0%(GC) | 105-79-3 | 25mL | $18 | 2026-04-30 | Buy |
| TCI Chemical | H0110 | Isobutyl Hexanoate >98.0%(GC) | 105-79-3 | 500mL | $110 | 2023-01-07 | Buy |
| Chem-Impex | 34432 | Isobutyl hexanoate 99-100%(GC) | 105-79-3 | 100G | $55.48 | 2026-05-19 | Buy |
Isobutyl hexanoate Chemical Properties, Uses, Production
Description
Isobutyl hexanoate has a fruity odor with a cocoa-like undertone. May be synthesized by direct esterifiication.
Chemical Properties
Isobutyl hexanoate is a colorless liquid. Almost insoluble in water, soluble in alcohol and oils. Sp.Gr. 0.86. Apple, fruity odor with cocoa-like underto
Occurrence
Reported found in banana, grapes, apple, apricot, beer, rum, cognac, malt whiskey, cider, sherry, grape wines, passion fruit, apple brandy, plum wine, quince, sea buckthorn (Hippophae rhamnoides L.), spineless monkey orange and Chinese quince peel
Uses
Isobutyl hexanoate is used extensively in flavor compositions, primarily in imitation Pineapple, but also in Apple, Grape and other fruity types. It is occasionally used for special effects in Oriental fragrances, mainly as a modifier in the fruity complex and topnote. The concentration of this ester in the finished consumer product will normally be about 8 ppm.
Definition
ChEBI: A hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol.
Preparation
By direct esterification of heptanoic acid with isobutyl alcohol or by treating heptanoic acid and isobutyl alcohol in the presence of defatted Chelidonium majus seeds at 20°C for 3 days.
Aroma threshold values
Aroma characteristics at 2.0%: sweet, estry, fruity pineapple, green apple, peach and tropica
Taste threshold values
Taste characteristics at 10 ppm: fruity, sweet, pineapple, green, tropical and estry.
General Description
A liquid. Flash point 198°F. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.
Air & Water Reactions
Insoluble in water.
Reactivity Profile
ISOBUTYL CAPROATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Health Hazard
Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
Biochem/physiol Actions
Taste at 10 ppm
Isobutyl hexanoate Preparation Products And Raw materials
| Supplier | Tel | Country | ProdList | Advantage | |
|---|---|---|---|---|---|
| J & K SCIENTIFIC LTD. | 18210857532 18210857532 | jkinfo@jkchemical.com | China | 96815 | 76 |
| Meryer (Shanghai) Chemical Technology Co., Ltd. | 4006356688 18621169109 | market03@meryer.com | China | 40202 | 62 |
| TCI (Shanghai) Development Co., Ltd. | 021-67121386 | Sales-CN@TCIchemicals.com | China | 24512 | 81 |
| Energy Chemical | 400-0056266 | sales8178@energy-chemical.com | China | 44850 | 61 |
| jiliang chemicals | 21-62165282 | bidingchem@163.com | China | 1395 | 60 |
| Shandong Xiya Chemical Co., Ltd | 13355009207 13355009207 | 3007715519@qq.com | China | 18722 | 57 |
| Sichuan Kulinan Technology Co., Ltd | 400-1166-196 18981987031 | cdhxsj@163.com | China | 11674 | 57 |
| Tianjin heowns Biochemical Technology Co., Ltd. | 400 638 7771 | sales@heowns.com | China | 14412 | 57 |
| Maya High Purity Chemicals | +86 (573) 82222445 (0)18006601000 452520369 | sales@maya-r.com | China | 11693 | 57 |
| Chengdu Ai Keda Chemical Technology Co., Ltd. | 4008-755-333 18080918076 | 800078821@qq.com | China | 9706 | 55 |
View Latest Price from Isobutyl hexanoate manufacturers
| Image | Update time | Product | Price | Min. Order | Purity | Supply Ability | Manufacturer | |
|---|---|---|---|---|---|---|---|---|
 |
2025-12-24 | Isobutyl hexanoate
105-79-3
|
1KG | 99.0% | 1000 tons | Shaanxi Dideu Medichem Co. Ltd | ||
 |
2025-05-23 | Isobutyl hexanoate
105-79-3
|
$45.00 | 1kg | 99% | 20 tons | Hebei Zhuanglai Chemical Trading Co Ltd | |
 |
2020-03-06 | Isobutyl hexanoate
105-79-3
|
$1.00 | 1KG | 99% | 200kg | Career Henan Chemical Co |
-
- Isobutyl hexanoate
105-79-3
- $0.10
- 99.0%
- Shaanxi Dideu Medichem Co. Ltd
-
- Isobutyl hexanoate
105-79-3
- $45.00
- 99%
- Hebei Zhuanglai Chemical Trading Co Ltd
-
- Isobutyl hexanoate
105-79-3
- $1.00
- 99%
- Career Henan Chemical Co
