CHEMICAL AND PHYSICAL PROPERTIES
Boiling Point | 168.00 to 171.00 °C. @ 760.00 mm Hg |
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Kovats Retention Index | 996 996 1000 995 994 994 998 998 995 998 994 997 995 992 994 998 997 999.1 |
SAFETY INFORMATION
Signal word | Warning |
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Pictogram(s) |
Flame Flammables GHS02 |
GHS Hazard Statements |
H226:Flammable liquids |
Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P240:Ground/bond container and receiving equipment. P241:Use explosion-proof electrical/ventilating/lighting/…/equipment. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. |
COMPUTED DESCRIPTORS
Molecular Weight | 158.24 g/mol |
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XLogP3 | 2.8 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 5 |
Exact Mass | 158.130679813 g/mol |
Monoisotopic Mass | 158.130679813 g/mol |
Topological Polar Surface Area | 26.3 Ų |
Heavy Atom Count | 11 |
Formal Charge | 0 |
Complexity | 117 |
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
Isoamyl isobutyrate is a fatty acid ester obtained by the formal condensation of isoamylol with isobutyric acid. It has a role as a metabolite. It is functionally related to an isoamylol and an isobutyric acid.