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.