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3-Hexenedioic Acid
CAS: 4436-74-2 | C6H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4436-74-2
Molecular Formula:
C6H8O4
Molecular Weight:
144.126 g/mol
Names and Synonyms:
3-Hexenedioic Acid
Dihydromuconic acid
2-Butene-1,4-dicarboxylic acid
β-Hydromuconic acid
3-Hexenedioic acid
Identifiers:
SMILES:
O=C(O)CC=CCC(=O)O
InChI:
InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CC=CCC(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=YHGNXQAFNHCBTK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 197 °C None | Legacy Database |
| cas-name | 3-Hexenedioic acid None | Legacy Database |
| LogP | 0.49199999999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.126 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 | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.6 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.64559999999999 | RDKit |
