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(+)-2-Phenylpropionic Acid
CAS: 7782-24-3 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7782-24-3
Molecular Formula:
C9H10O2
Molecular Mass:
150.18 g/mol
Names and Synonyms:
(+)-2-Phenylpropionic Acid
Benzeneacetic acid, α-methyl-, (αS)-
Hydratropic acid, (S)-(+)-
Benzeneacetic acid, α-methyl-, (S)-
(αS)-α-Methylbenzeneacetic acid
(+)-Hydratropic acid
(S)-(+)-α-Methylphenylacetic acid
(S)-(+)-Hydratropic acid
(S)-Hydratropic acid
(+)-2-Phenylpropanoic acid
(S)-(+)-2-Phenylpropionic acid
(S)-2-Phenylpropionic acid
(+)-2-Phenylpropionic acid
(+)-α-Phenylpropionic acid
(+)-(S)-Hydratropic acid
(S)-α-Phenylpropionic acid
(S)-2-Phenylpropanoic acid
(+)-(S)-2-Phenylpropionic acid
d-PPA
(S)-α-Methylbenzeneacetic acid
(2S)-2-Phenylpropanoic acid
(S)-α-Methylphenylacetic acid
(2S)-2-Phenylpropanoic acid
Identifiers:
SMILES:
C[C@H](C(=O)O)c1ccccc1
InChI:
InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1
Key Properties
Boiling Point
116-117 °C @ Press: 2.2 Torr
CAS Common Chemistry
Melting Point
150-153 °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 | |
| Boiling Point | 116-117 °C @ Press: 2.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YPGCWEMNNLXISK-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 150-153 °C | CAS Common Chemistry |
| Name | (+)-2-Phenylpropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8747 | RDKit |
| Molar Refractivity | 42.492800000000024 | RDKit |
