Diethyl fumarate 97%

CAT: 0286-D22930-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0286-D22930-01Size:100 g

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CAS Number

623-91-6

Pictogram

07 - Irritant

UDF Signal Word

Warning

MDL Number

MFCD00064455

Hazard Statement

H227 Combustible liquid; H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H320 Causes eye irritation; H332 Harmful if inhaled; H401 Toxic to aquatic life.

DOT Name

Not D.O.T.-Regulated

Precautions

P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking; P264 Wash skin thoroughly after handling; P270 Do not eat, drink, or smoke when using this product; P273 Avoid release to the environment; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

Diethyl fumarate

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.

CAS Number	623-91-6
PubChem CID	638144
IUPAC Name	diethyl (E)-but-2-enedioate
Molecular Formula	C8H12O4
Molecular Weight	172.18
XLogP	0.9
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	12
Formal Charge	0
Complexity	163

SMILES

CCOC(=O)/C=C/C(=O)OCC

InChI

InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+

InChIKey

IEPRKVQEAMIZSS-AATRIKPKSA-N

Chemical Structure

2D Structure

CAS: 623-91-6

CID: 638144

Formula: C8H12O4

MW: 172.18

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	172.18
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	172.07355886
Monoisotopic Mass	172.07355886
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	163
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

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Diethyl fumarate 97%

Chemical Information

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