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2-(2-Propen-1-Yl)Propanedioic Acid
CAS: 2583-25-7 | C6H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2583-25-7
Molecular Formula:
C6H8O4
Molecular Weight:
144.12599999999998 g/mol
Names and Synonyms:
2-(2-Propen-1-Yl)Propanedioic Acid
Propanedioic acid, 2-(2-propen-1-yl)-
Malonic acid, allyl-
Propanedioic acid, 2-propenyl-
2-(2-Propen-1-yl)propanedioic acid
3-Butene-1,1-dicarboxylic acid
Allylmalonic acid
NSC 46718
2-Allylmalonic acid
Identifiers:
SMILES:
C=CCC(C(=O)O)C(=O)O
InChI:
InChI=1S/C6H8O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2,(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)C(C(=O)O)CC=C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2,(H,7,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=ZDZVKPXKLLLOOA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 105 °C None | Legacy Database |
| cas-name | 2-(2-Propen-1-yl)propanedioic acid None | Legacy Database |
| LogP | 0.3478999999999999 | RDKit |
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 | 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 | 33.57559999999999 | RDKit |
