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Phenylpropanoic Acid
CAS: 501-52-0 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
501-52-0
Molecular Formula:
C9H10O2
Molecular Mass:
150.18 g/mol
Names and Synonyms:
Phenylpropanoic Acid
Benzenepropanoic acid
Hydrocinnamic acid
Benzylacetic acid
β-Phenylpropionic acid
3-Phenylpropionic acid
Dihydrocinnamic acid
Benzenepropionic acid
3-Phenylpropanoic acid
3-Phenyl-n-propionic acid
ω-Phenylpropanoic acid
NSC 9272
β-Phenylpropanoic acid
Identifiers:
SMILES:
O=C(O)CCc1ccccc1
InChI:
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
Key Properties
Boiling Point
279.8 °C
CAS Common Chemistry
Melting Point
107 °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 | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylpropanoic_acid | CAS Common Chemistry |
| Boiling Point | 279.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XMIIGOLPHOKFCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | Benzenepropanoic acid | CAS Common Chemistry |
| Phenylpropanoic acid | CAS Common Chemistry | |
| Heavy Atom Count | 11 | 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 | 1.7038 | RDKit |
| Molar Refractivity | 42.39880000000003 | RDKit |
