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Panaclar
CAS: 624-49-7 | C6H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
624-49-7
Molecular Formula:
C6H8O4
Molecular Weight:
144.12599999999998 g/mol
Names and Synonyms:
Panaclar
BG 12
Tecfidera
Tecfira
Dimethyl Fumarate
2-Butenedioic acid (2E)-, 1,4-dimethyl ester
Fumaric acid, dimethyl ester
2-Butenedioic acid (E)-, dimethyl ester
2-Butenedioic acid (2E)-, dimethyl ester
Allomaleic acid dimethyl ester
Boletic acid dimethyl ester
trans-Butenedioic acid dimethyl ester
Dimethyl fumarate
trans-1,2-Ethylenedicarboxylic acid dimethyl ester
Methyl fumarate
Dimethyl trans-ethylenedicarboxylate
Dimethyl (E)-butenedioate
(2E)-2-Butenedioic acid dimethyl ester
(E)-But-2-enedioic acid dimethyl ester
NSC 167432
NSC 25942
AZL-O 211089
Dimethyl (E)-2-butenedioate
BG 00012
(E)-2-Butenedioic acid dimethyl ester
Skilarence
Identifiers:
SMILES:
COC(=O)/C=C/C(=O)OC
InChI:
InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.12599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.042258736 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.11140000000000017 | RDKit |
| molecular_mass | 144.13 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dimethyl_fumarate None | Legacy Database |
| cas-boiling-point | 193 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)C=CC(=O)OC None | Legacy Database |
| cas-density | 1.0283 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+ None | Legacy Database |
| cas-inchi-key | InChIKey=LDCRTTXIJACKKU-ONEGZZNKSA-N None | Legacy Database |
| cas-melting-point | 103.5 °C None | Legacy Database |
| cas-name | Dimethyl fumarate None | Legacy Database |
| wikipedia-name | Dimethyl fumarate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.172 | RDKit |
