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Molecule
2,4-Pentadienoic Acid
CAS: 626-99-3 · C5H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 626-99-3
- Molecular Formula
- C5H6O2
- Molecular Mass
- 98.10 g/mol
Identifiers
CAS Registry Number
626-99-3
SMILES
C=CC=CC(=O)O
InChI Key
SDVVLIIVFBKBMG-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)
Names and Synonyms
- 2,4-Pentadienoic Acid Synonym
- 2,4-Pentadienoic acid Synonym
- α,γ-Pentadienoic acid Synonym
- 1,3-Butadiene-1-carboxylic acid Synonym
- Butadiene-1-carboxylic acid Synonym
- 1-Carboxybutadiene Synonym
- β-Vinylacrylic acid Synonym
- 1-Carboxy-1,3-butadiene Synonym
- NSC 16628 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.10 g/mol | CAS Common Chemistry |
| 98.10099999999998 g/mol | RDKit | |
| 98.101 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=SDVVLIIVFBKBMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | 2,4-Pentadienoic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8131999999999999 | RDKit |
| 0.8132 | RDKit | |
| Molar Refractivity | 26.97279999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 98.036779432 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
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MW = 98.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O2.
