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2050-01-3

2050-01-3 structural image
Product Name: Isopentyl isobutyrate
Formula: C9H18O2
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CHEMICAL AND PHYSICAL PROPERTIES

Boiling Point 168.00 to 171.00 °C. @ 760.00 mm Hg
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
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
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.