CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Colorless liquid; [CHEMINFO] |
|---|---|
| Color/Form | White crystal or in liquid form |
| Boiling Point | 214 °C |
| Melting Point | 0.8 °C |
| Flash Point | 104 °C Closed Cup |
| Solubility | Insoluble in water; soluble in acetone and choloform |
| Density | 1.0452 g/cu cm at 20 °C |
| Vapor Density | 5.93 (Air = 1) |
| Vapor Pressure | 0.17 [mmHg] |
| Autoignition Temperature | 220 °F (104 °C) |
| Decomposition | When heated to decomposition it emits acrid smoke and fumes. |
| Kovats Retention Index | 1160 1163 1153 1160 |
| Other Experimental Properties | Conversion factor: 7.03 mg/cu m = 1ppm |
| Chemical Classes | Other Classes -> Esters, Other |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H227:Flammable liquids H302:Acute toxicity,oral |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P403+P235:Store in a well-ventilated place. Keep cool. |
COMPUTED DESCRIPTORS
| Molecular Weight | 172.18 g/mol |
|---|---|
| XLogP3 | 0.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 172.07355886 g/mol |
| Monoisotopic Mass | 172.07355886 g/mol |
| Topological Polar Surface Area | 52.6 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 164 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Diethyl fumarate is a dieter obtained by the formal condensation of fumaric acid with ethanol. It has a role as a metabolite. It is functionally related to a fumaric acid.