Back to Search
Molecule
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 Mass
- 144.13 g/mol
Identifiers
CAS Registry Number
2583-25-7
SMILES
C=CCC(C(=O)O)C(=O)O
InChI Key
ZDZVKPXKLLLOOA-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2,(H,7,8)(H,9,10)
Names and Synonyms
- 2-(2-Propen-1-Yl)Propanedioic Acid Synonym
- Propanedioic acid, 2-(2-propen-1-yl)- Synonym
- Malonic acid, allyl- Synonym
- Propanedioic acid, 2-propenyl- Synonym
- 2-(2-Propen-1-yl)propanedioic acid Synonym
- 3-Butene-1,1-dicarboxylic acid Synonym
- Allylmalonic acid Synonym
- NSC 46718 Synonym
- 2-Allylmalonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.13 g/mol | CAS Common Chemistry |
| 144.12599999999998 g/mol | RDKit | |
| 144.126 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C(=O)O)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZDZVKPXKLLLOOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | 2-(2-Propen-1-yl)propanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.3478999999999999 | RDKit |
| 0.3479 | RDKit | |
| Molar Refractivity | 33.57559999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 144.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 144.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O4.
