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Molecule
(-)-2-Phenylpropionic Acid
CAS: 7782-26-5 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7782-26-5
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
7782-26-5
SMILES
C[C@@H](C(=O)O)c1ccccc1
InChI Key
YPGCWEMNNLXISK-SSDOTTSWSA-N
InChI
InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1
Names and Synonyms
- (-)-2-Phenylpropionic Acid Common Name
- Benzeneacetic acid, α-methyl-, (αR)- Synonym
- Hydratropic acid, (R)-(-)- Synonym
- Benzeneacetic acid, α-methyl-, (R)- Synonym
- (αR)-α-Methylbenzeneacetic acid Synonym
- (-)-Hydratropic acid Synonym
- (-)-2-Phenylpropanoic acid Synonym
- (R)-Hydratropic acid Synonym
- (R)-2-Phenylpropionic acid Synonym
- (-)-2-Phenylpropionic acid Synonym
- (-)-α-Phenylpropionic acid Synonym
- (R)-(-)-Hydratropic acid Synonym
- (R)-(-)-2-Phenylpropionic acid Synonym
- (R)-α-Methylbenzeneacetic acid Synonym
- (R)-α-Phenylpropionic acid Synonym
- (R)-2-Phenylpropanoic acid Synonym
- (-)-(R)-2-Phenylpropionic acid Synonym
- l-PPA Synonym
- (R)-α-Methylphenylacetic acid Synonym
- (2R)-2-Phenylpropanoic acid Synonym
- NSC 245032 Synonym
- (R)-2-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 | |
| 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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YPGCWEMNNLXISK-SSDOTTSWSA-N | CAS Common Chemistry |
| Melting Point | 30.0-30.6 °C @ Solvent: Ligroine | 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 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 |
| Boiling Point | 115 °C @ 1.5 Torr | CAS Common Chemistry |
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 = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
