CAS No.: 623-91-6 — Diethyl fumarate (富马酸二乙酯)

1. Primary Information

English name:	Diethyl fumarate
CAS No.:	623-91-6
Molecular formula:	C₈H₁₂O₄
Molecular weight:	172.18 g/mol
SMILES:	CCOC(=O)C=CC(=O)OCC
Structural class:
Other identifiers:	diethyl fumarate fumaric acid, diethyl ester

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	98%	408	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 23 0 0 0 0 0 0 0999 V2000 2.8882 0.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8884 -0.3414 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -1.7326 -0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 1.7320 -0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 -0.2791 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 0.2798 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 0.7971 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 -0.7957 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.3045 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -0.3054 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.5123 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 0.5118 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -0.9039 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -0.9035 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2809 0.9050 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 0.9039 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2439 0.3569 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1415 1.4414 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 1.4409 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 -0.3549 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1421 -1.4403 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -1.4394 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 1.3847 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 -1.3856 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

diethyl (E)-but-2-enedioate

4.2 InChI

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

4.3 InChIKey

IEPRKVQEAMIZSS-AATRIKPKSA-N

4.4 Canonical SMILES

CCOC(=O)C=CC(=O)OCC

4.5 Isomeric SMILES

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

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)