539-90-2
Product Name:
Isobutyl butyrate
Formula:
C8H16O2
Synonyms:
2-Methylpropyl butanoate;2-Methylpropyl butyrate;Isobutyl butanoate;NSC 406938
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | colourless liquid with a sweet, fruity, apple-like, pineapple-like odour |
|---|---|
| Boiling Point | 156.90 °C. @ 760.00 mm Hg |
| Solubility | soluble in most fixed oils; slightly soluble in water; insoluble in glycerol |
| Density | 0.858-0.863 |
| LogP | 2.760 |
| Refractive Index | 1.402-1.405 |
| Kovats Retention Index | 939 940.3 937 945 945 945 946 935 930 933 940 946 956 939 937 933 933 929 938 937 939 937 933 935.1 941 940 935 935 935 939 939 939 946 |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Flame Flammables GHS02 |
| GHS Hazard Statements |
H226:Flammable liquids H412:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P273:Avoid release to the environment. |
COMPUTED DESCRIPTORS
| Molecular Weight | 144.21 g/mol |
|---|---|
| XLogP3 | 2.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Exact Mass | 144.115029749 g/mol |
| Monoisotopic Mass | 144.115029749 g/mol |
| Topological Polar Surface Area | 26.3 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 97.4 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Isobutyl butyrate is a butyrate ester resulting from the formal condensation of butanoic acid with isobutanol. It is used as a food flavour ingredient for apple, banana, peach and pinapple flavours in ice cream and confectionery. It has a role as a metabolite and a flavouring agent. It is functionally related to an isobutanol.