CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Colourless liquid with a fruity odour |
|---|---|
| Boiling Point | 267.00 to 268.00 °C. @ 760.00 mm Hg |
| Solubility | Slightly soluble in propylene glycol, insoluble in glycerol and water |
| Density | 0.855-0.861 |
| Refractive Index | 1.425-1.429 |
| Kovats Retention Index | 1433 1430 1435 1429 1423 1429 1433 |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P332+P313:IF SKIN irritation occurs: Get medical advice/attention. |
COMPUTED DESCRIPTORS
| Molecular Weight | 214.34 g/mol |
|---|---|
| XLogP3 | 4.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 10 |
| Exact Mass | 214.193280068 g/mol |
| Monoisotopic Mass | 214.193280068 g/mol |
| Topological Polar Surface Area | 26.3 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 153 |
| 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
3-methylbutyl octanoate is a fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has a role as a metabolite. It is functionally related to an isoamylol and an octanoic acid.