Isobutyl acetate
ALDRICH/W217506 - FCC, FG
Synonym: Acetic acid isobutyl ester
CAS Number: 110-19-0
Empirical Formula (Hill Notation): C6H12O2
Molecular Weight: 116.16
EC Number: 203-745-1
MDL Number: MFCD00008932
Linear Formula: CH3COOCH2CH(CH3)2
Product Type: Chemical
| agency | follows IFRA guidelines |
| meets purity specifications of JECFA | |
| application(s) | flavors and fragrances |
| assay | ≥98% |
| autoignition temp. | 793 °F |
| biological source | synthetic |
| bp | 115-117 °C (lit.) |
| density | 0.867 g/mL at 25 °C (lit.) |
| documentation | see Safety & Documentation for available documents |
| expl. lim. | 10.5 % |
| food allergen | no known allergens |
| form | liquid |
| fragrance allergen | no known allergens |
| grade | FG |
| Fragrance grade | |
| Halal | |
| Kosher | |
| InChI | 1S/C6H12O2/c1-5(2)4-8-6(3 |
| InChI key | GJRQTCIYDGXPES-UHFFFAOYSA |
| mp | −99 °C (lit.) |
| organoleptic | apple; banana; fruity; ethereal; sweet |
| pH | 6.7 (20 °C, 5 g/L) |
| Quality Level | 300  |
| 400 |
|
| refractive index | n |
| reg. compliance | EU Regulation 1223/2009 |
| EU Regulation 1334/2008 & 178/2002 | |
| FCC | |
| FDA 21 CFR 117 | |
| FDA 21 CFR 172.515 | |
| SMILES string | CC(C)COC(C)=O |
| solubility | 95% ethanol: soluble 1 mL/mL |
| vapor density | >4 (vs air) |
| vapor pressure | 15 mmHg ( 20 °C) |
| Application: | Isobutyl acetate is suitable ester aroma compound used in the estimation of esters which contribute to the fruity aroma in sweet wines. |
| Biochem/physiol Actions: | Taste at 10 ppm |
| General description: | Isobutyl acetate, a medium chain ester, is a high-volume solvent, flavor and fragrance compound. It is the fruity ester formed during the fermentation of wine. Organoleptic threshold value of isobutyl acetate has been evaluated in Norwegian all-malt pilsener beer. Engineered biosynthesis of isobutyl acetate in Escherichia coli directly from glucose has been reported. |
| Other Notes: | Natural occurrence: Apple, banana, cocoa, fig, grape, grape brandy, pear, pineapple, sherry, strawberry and wine. |
| Packaging: | 1 drum in steel drum |
| Packaging: | 1 kg in aluminum bottle |
| Packaging: | 4, 9, 20, 100 kg in composite drum |
| Symbol |   GHS02,GHS07 |
| Signal word | Danger |
| Hazard statements | H225 - H336 |
| Precautionary statements | P210 |
| Hazard Codes | F |
| Risk Statements | 11-66-67 |
| Safety Statements | 16-23-25-29-33 |
| RIDADR | UN1213 - class 3 - PG 2 - Isobutyl acetate |
| WGK Germany | WGK 1 |
| Flash Point(F) | 71.6 °F - Pensky-Martens cl |
| Flash Point(C) | 22 °C - Pensky-Martens clos |
| Supplemental Hazard Statements | EUH066 |
| Purity | ≥98% |
| bp | 115-117 °C (lit.) |
| mp | −99 °C (lit.) |
| Density | 0.867 g/mL at 25 °C (lit.) |
| Refractive Index | n |
| FEMA Number | 2175 |
| UNSPSC | 12164502 |