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Fumaric Acid
CAS: 110-17-8 | C4H4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-17-8
Molecular Formula:
C4H4O4
Molecular Weight:
116.07199999999999 g/mol
Names and Synonyms:
Fumaric Acid
2-Butenedioic acid (2E)-
Fumaric acid
2-Butenedioic acid (E)-
(2E)-2-Butenedioic acid
Allomaleic acid
Boletic acid
trans-Butenedioic acid
trans-1,2-Ethylenedicarboxylic acid
Lichenic acid
2-Butenedioic acid, (E)-
trans-2-Butenedioic acid
2-(E)-Butenedioic acid
FC 33
(E)-2-Butenedioic acid
FC 33 (acid)
(2E)-But-2-enedioic acid
NSC 2752
Petrom
Bakeshure 451
Bakeshure 470
(2E)-But-2-enedioic acid
Fumarates
Identifiers:
SMILES:
O=C(O)/C=C/C(=O)O
InChI:
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
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 | 116.07199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.01095860800001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 74.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.28819999999999985 | RDKit |
| molecular_mass | 116.07 g/mol | Legacy Database |
| density | 1.64 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Fumaric_acid None | Legacy Database |
| cas-boiling-point | 522 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C=CC(=O)O None | Legacy Database |
| cas-density | 1.635 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ None | Legacy Database |
| cas-inchi-key | InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N None | Legacy Database |
| cas-melting-point | 200 °C (sublm) None | Legacy Database |
| cas-name | Fumaric acid None | Legacy Database |
| wikipedia-name | Fumaric acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.411599999999993 | RDKit |
