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Molecule
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 Mass
- 116.07 g/mol
Identifiers
CAS Registry Number
110-17-8
SMILES
O=C(O)/C=C/C(=O)O
InChI Key
VZCYOOQTPOCHFL-OWOJBTEDSA-N
InChI
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
Names and Synonyms
- Fumaric Acid Synonym
- 2-Butenedioic acid (2E)- Synonym
- Fumaric acid Synonym
- 2-Butenedioic acid (E)- Synonym
- (2E)-2-Butenedioic acid Synonym
- Allomaleic acid Synonym
- Boletic acid Synonym
- trans-Butenedioic acid Synonym
- trans-1,2-Ethylenedicarboxylic acid Synonym
- Lichenic acid Synonym
- 2-Butenedioic acid, (E)- Synonym
- trans-2-Butenedioic acid Synonym
- 2-(E)-Butenedioic acid Synonym
- FC 33 Synonym
- (E)-2-Butenedioic acid Synonym
- FC 33 (acid) Synonym
- (2E)-But-2-enedioic acid Synonym
- NSC 2752 Synonym
- Petrom Synonym
- Bakeshure 451 Synonym
- Bakeshure 470 Synonym
- (2E)-But-2-enedioic acid Synonym
- Fumarates Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.07 g/mol | CAS Common Chemistry |
| 116.07199999999999 g/mol | RDKit | |
| 116.072 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.635 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fumaric_acid | CAS Common Chemistry |
| Boiling Point | 522 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N | CAS Common Chemistry |
| Melting Point | 200 °C (sublm) | CAS Common Chemistry |
| Name | Fumaric acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | -0.28819999999999985 | RDKit |
| -0.2882 | RDKit | |
| -0.31 | chempirical lib | |
| Molar Refractivity | 24.411599999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 116.01095860800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 116.07 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4O4.
