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Diethyl fumarate

Diethyl fumarate structure

CAS No:
623-91-6
Formula:
C8H12O4
Chemical Name:
Diethyl fumarate
Synonyms:
2-Butenedioic acid (2E)-,1,4-diethyl ester;Fumaric acid,diethyl ester;2-Butenedioic acid (E)-,diethyl ester;2-Butenedioic acid (2E)-,diethyl ester;Diethyl fumarate;Ethyl fumarate;NSC 20954;(2E)-2-Butenedioic acid diethyl ester;(E)-But-2-enedioic acid diethyl ester;Diethyl (E)-but-2-enedioate;Diethyl fumaric acid ester
Categories:
Chemical Reagents > Organic Reagents

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Description

colourless liquid

Diethyl fumarate Basic Attributes

Molecular Weight：

172.18

Exact Mass：

172.18

BRN：

775347

EC Number：

210-819-7

DSSTox ID：

DTXSID8048151

HScode：

29171990

Characteristics

PSA：

52.6

XLogP3：

0.9

Appearance：

Clear colorless to slightly yellow Liquid

Density：

1.0529 g/cm³

Melting Point：

0.6 °C

Boiling Point：

218.5 °C

Flash Point：

197 °F

Refractive Index：

1.443

Water Solubility：

H2O: immiscible

Storage Conditions：

Store below +30°C.

Vapor Pressure：

0.178 mm Hg at 25 deg C (est)

Vapor Density：

5.93 (Air = 1)

Safety Information

Transport codes：

NA 1993 / PGIII

wgk germany：

hazard class code：

safety instructions：

23-24/25

RTECS Number：

EM5950000

Marks：

Stability/Shelf Life：

Stable. Combustible. Incompatible with strong oxidizing agents, acids, bases, reducing agents.

Precautionary statement(s)：

P260, P264, P270, P273, P301+P312, P309+P311, P314, P330, P405, P501

Hazard Statements：

H302

Diethyl fumarate Use and Manufacturing

Methods of Manufacturing

It is derived from the esterification of fumaric acid and ethanol under sulfuric acid catalysis.

Uses

Organic Synthesis. Solvent.

Manufacturing Info：

2-Butenedioic acid (2E)-, 1,4-diethyl ester: ACTIVE

Computed Properties

Molecular Weight:172.18
XLogP3:0.9
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:6
Exact Mass:172.07355886
Monoisotopic Mass:172.07355886
Topological Polar Surface Area:52.6
Heavy Atom Count:12
Complexity:164
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 623-91-6

Grade: pharmaceutical grade

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