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(+)-Ketoprofen
CAS: 22161-81-5 | C16H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22161-81-5
Molecular Formula:
C16H14O3
Molecular Mass:
254.28 g/mol
Names and Synonyms:
(+)-Ketoprofen
Benzeneacetic acid, 3-benzoyl-α-methyl-, (αS)-
Benzeneacetic acid, 3-benzoyl-α-methyl-, (S)-
Hydratropic acid, m-benzoyl-, (+)-
(αS)-3-Benzoyl-α-methylbenzeneacetic acid
(+)-Ketoprofen
(S)-Ketoprofen
(+)-3-Benzoylhydratropic acid
(+)-2-(3-Benzoylphenyl)propionic acid
(2S)-2-(3-Benzoylphenyl)propionic acid
Dexketoprofen
(+)-(S)-m-Benzoylhydratropic acid
(S)-(+)-2-(3-Benzoylphenyl)propionic acid
(S)-2-(3-Benzoylphenyl)propionic acid
(+)-3-Benzoyl-α-methylbenzeneacetic acid
S-(+)-Ketoprofen
(S)-2-(3-Benzoylphenyl)propanoic acid
Arveles
(2S)-2-(3-Benzoylphenyl)propanoic acid
Identifiers:
SMILES:
C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChI:
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
Key Properties
Melting Point
72 °C @ Solvent: Diisopropyl ether, Ligroine
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 | 254.28 g/mol | CAS Common Chemistry |
| 254.285 g/mol | RDKit | |
| 254.094294308 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC=C(C1)C(=O)C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DKYWVDODHFEZIM-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 72 °C @ Solvent: Diisopropyl ether, Ligroine | CAS Common Chemistry |
| Name | (+)-Ketoprofen | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 3.1057000000000015 | RDKit |
| Molar Refractivity | 72.36730000000003 | RDKit |
