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Molecule
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
Identifiers
CAS Registry Number
501-52-0
SMILES
O=C(O)CCc1ccccc1
InChI Key
XMIIGOLPHOKFCH-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
Names and Synonyms
- Phenylpropanoic Acid Common Name
- Benzenepropanoic acid Synonym
- Hydrocinnamic acid Synonym
- Benzylacetic acid Synonym
- β-Phenylpropionic acid Synonym
- 3-Phenylpropionic acid Synonym
- Dihydrocinnamic acid Synonym
- Benzenepropionic acid Synonym
- 3-Phenylpropanoic acid Synonym
- 3-Phenyl-n-propionic acid Synonym
- ω-Phenylpropanoic acid Synonym
- NSC 9272 Synonym
- β-Phenylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 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 |
| 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 |
| 1.56 | chempirical lib | |
| Molar Refractivity | 42.39880000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 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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Quick conversion
MW = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
