626-82-4
Product Name:
Butyl hexanoate
Formula:
C10H20O2
Synonyms:
Butyl caproate;Hexanoic acid butyl ester;NSC 4022
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Liquid |
|---|---|
| Boiling Point | 208.00 °C. @ 760.00 mm Hg |
| Melting Point | -68.4 °C |
| Density | 0.8623 |
| Refractive Index | 1.414-1.417 |
| Kovats Retention Index | 1176 1165 1176 1176 1175 1178 1174 1176 1176 1176 1176 1176 1187 1181 1172 1173 1188 1156 1156 1173 1170 1177 1156 1174.2 1177 1194 1174 1173 1173 1177 1173 1177 1177 |
COMPUTED DESCRIPTORS
| Molecular Weight | 172.26 g/mol |
|---|---|
| XLogP3 | 3.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Exact Mass | 172.146329876 g/mol |
| Monoisotopic Mass | 172.146329876 g/mol |
| Topological Polar Surface Area | 26.3 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 110 |
| 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
Butyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with butan-1-ol. It is a volatile compound found in apples and peaches. It has a role as a flavouring agent, a human metabolite, a plant metabolite and an insect attractant. It is a hexanoate ester and a volatile organic compound. It is functionally related to a butan-1-ol.