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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
Names and Synonyms:
5-Phenyl-2,4-Pentadienoic Acid
2,4-Pentadienoic acid, 5-phenyl-
5-Phenyl-2,4-pentadienoic acid
Cinnamalacetic acid
β-Styrylacrylic acid
Cinnamylideneacetic acid
NSC 109408
NSC 1778
NSC 63972
BL 1255
1-Carboxy-4-phenyl-1,3-butadiene
1-Carobxy-4-phenyl-1,3-butadiene
Identifiers:
SMILES:
O=C(O)C=CC=Cc1ccccc1
InChI:
InChI=1S/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)
Key Properties
Melting Point
165 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.199 g/mol | RDKit | |
| 174.06807956 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 |
| Molar Refractivity | 52.251800000000024 | RDKit |
