Introduction：Basic information about Butyl hexanoate CAS 626-82-4, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
Butyl hexanoate Basic information
| Product Name: | Butyl hexanoate |
| Synonyms: | Butyl ester of hexanoic acid;Butyl-n-hexanoate;n-Butyl n-hexanoate;N-HEXANOIC ACID N-BUTYL ESTER;N-CAPROIC ACID N-BUTYL ESTER;N-BUTYL HEXANOATE;N-BUTYL CAPROATE;BUTYL HEXANOATE |
| CAS: | 626-82-4 |
| MF: | C10H20O2 |
| MW: | 172.26 |
| EINECS: | 210-964-6 |
| Product Categories: | |
| Mol File: | 626-82-4.mol |
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Butyl hexanoate Chemical Properties
| Melting point | -64.3°C |
| Boiling point | 61-62 °C/3 mmHg (lit.) |
| density | 0.866 g/mL at 25 °C (lit.) |
| FEMA | 2201 | BUTYL HEXANOATE |
| refractive index | 1.416 |
| Fp | 178 ºF |
| storage temp. | Sealed in dry,Room Temperature |
| form | clear liquid |
| color | Colorless |
| Odor | at 100.00 %. fruity pineapple berry apple juicy green winey waxy cognac soapy |
| Odor Type | fruity |
| biological source | synthetic |
| JECFA Number | 162 |
| Major Application | flavors and fragrances |
| Cosmetics Ingredients Functions | PERFUMING |
| InChI | 1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3 |
| InChIKey | RPRPDTXKGSIXMD-UHFFFAOYSA-N |
| SMILES | CCCCCC(=O)OCCCC |
| LogP | 3.81 |
| CAS DataBase Reference | 626-82-4(CAS DataBase Reference) |
| NIST Chemistry Reference | Hexanoic acid, butyl ester(626-82-4) |
| EPA Substance Registry System | Hexanoic acid, butyl ester (626-82-4) |
Safety Information
| Safety Statements | 24/25 |
| WGK Germany | 2 |
| RTECS | MO6950000 |
| TSCA | TSCA listed |
| HS Code | 29156000 |
| Storage Class | 10 - Combustible liquids |
Butyl hexanoate Usage And Synthesis
| Chemical Properties | Colorless liquid. B.P. 208°C. Sp.Gr. 0.862.Very slightly soluble in water, soluble inalcohol and oils.Heavy vinous-fruity odor, reminiscent ofoverripe Pineapple, yet pleasant in high dilution. |
| Occurrence | Reported found in fresh apple, apple juice, apricot, banana and orange juice. |
| Uses | Butyl Hexanoate is used in preparation of low viscosity and high flammability ester synthetic oil.
Sweet fruity Pineapple-like taste in aqueousmedia.Used in flavor compositions for imitationButter, Pineapple, Rum, and in Butterscotchtype flavor, etc. Concentrations are usually about 10 ppmin the finished product. |
| Definition | ChEBI: Butyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with butan-1-ol. It is a volatile compound found in apples and peaches. It has a role as a flavouring agent, a human metabolite, a plant metabolite and an insect attractant. It is a hexanoate ester and a volatile organic compound. It is functionally related to a butan-1-ol. |
| Preparation | By esterification of hexanoic acid with n-butyl alcohol in benzene solution in the presence of p-toluene sulfonic acid; it isalso formed in the fermentation of carbohydrates yielding n-butyl alcohol and acetone. |
| Aroma threshold values | Detection: 700 ppb to 10 ppm |
| Taste threshold values | Taste characteristics at 10 ppm: fruity, pineapple, green, waxy, tutti-frutti with a slight fermented fruit note. |
| Synthesis Reference(s) | Journal of the American Chemical Society, 79, p. 4759, 1957 DOI: 10.1021/ja01574a045 |
| General Description | Butyl hexanoate is an aliphatic ester that can be used as a flavoring agent. It is one of the main volatile compounds found in apples. Along with red sticky sphere traps, butyl hexanoate can also act as an odor lure for apple maggot flies. |
| Safety Profile | Low toxicity by ingestion and skin contact. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. |
Butyl hexanoate Preparation Products And Raw materials
| Raw materials | p-Toluenesulfonic acid-->1-Butanol-->Hexanoic acid |
