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Molecule
5-Phenyl-2,4-Pentadienoic Acid
CAS: 1552-94-9 · C11H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1552-94-9
- Molecular Formula
- C11H10O2
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
1552-94-9
SMILES
O=C(O)C=CC=Cc1ccccc1
InChI Key
FEIQOMCWGDNMHM-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)
Names and Synonyms
- 5-Phenyl-2,4-Pentadienoic Acid Synonym
- 2,4-Pentadienoic acid, 5-phenyl- Synonym
- 5-Phenyl-2,4-pentadienoic acid Synonym
- Cinnamalacetic acid Synonym
- β-Styrylacrylic acid Synonym
- Cinnamylideneacetic acid Synonym
- NSC 109408 Synonym
- NSC 1778 Synonym
- NSC 63972 Synonym
- BL 1255 Synonym
- 1-Carboxy-4-phenyl-1,3-butadiene Synonym
- 1-Carobxy-4-phenyl-1,3-butadiene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.199 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FEIQOMCWGDNMHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | 5-Phenyl-2,4-pentadienoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.3406000000000002 | RDKit |
| 2.3406 | RDKit | |
| Molar Refractivity | 52.251800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.06807956 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 = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O2.
