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2,4-Pentadienoic Acid
CAS: 626-99-3 | C5H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-99-3
Molecular Formula:
C5H6O2
Molecular Weight:
98.10099999999998 g/mol
Names and Synonyms:
2,4-Pentadienoic Acid
2,4-Pentadienoic acid
α,γ-Pentadienoic acid
1,3-Butadiene-1-carboxylic acid
Butadiene-1-carboxylic acid
1-Carboxybutadiene
β-Vinylacrylic acid
1-Carboxy-1,3-butadiene
NSC 16628
Identifiers:
SMILES:
C=CC=CC(=O)O
InChI:
InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.10099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8131999999999999 | RDKit |
| molecular_mass | 98.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=CC=C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=SDVVLIIVFBKBMG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 79 °C None | Legacy Database |
| cas-name | 2,4-Pentadienoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.97279999999999 | RDKit |
