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6378-65-0

6378-65-0 structural image
Product Name: Hexyl hexanoate
Formula: C12H24O2
Synonyms: Hexyl caproate
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Liquid
Boiling Point 245.00 to 246.00 °C. @ 760.00 mm Hg
Melting Point -55.00 °C. @ 760.00 mm Hg
Solubility insoluble in water
Density 0.855-0.863(20°)
Refractive Index 1.420-1.430
Kovats Retention Index 1386 1371 1371 1371 1370 1356 1368 1371 1370 1370 1371 1372 1369 1369 1370 1374 1371 1370 1378 1371 1353 1371 1371 1367 1366 1367 1373 1373 1374 1368 1371 1367 1369 1370 1380 1370 1371 1379

COMPUTED DESCRIPTORS

Molecular Weight 200.32 g/mol
XLogP3 4.4
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 10
Exact Mass 200.177630004 g/mol
Monoisotopic Mass 200.177630004 g/mol
Topological Polar Surface Area 26.3 Ų
Heavy Atom Count 14
Formal Charge 0
Complexity 132
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

Hexyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with hexan-1-ol. It is a constituent found in passion fruit, apples, strawberries and wine. It has a role as a plant metabolite, a volatile oil component, a flavouring agent and a fragrance. It is functionally related to a hexan-1-ol.