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Molecule
(-)-Ibuprofen
CAS: 51146-57-7 · C13H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51146-57-7
- Molecular Formula
- C13H18O2
- Molecular Mass
- 206.28 g/mol
Identifiers
CAS Registry Number
51146-57-7
SMILES
CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1
InChI Key
HEFNNWSXXWATRW-SNVBAGLBSA-N
InChI
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
Names and Synonyms
- (-)-Ibuprofen Common Name
- Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, (αR)- Synonym
- Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, (R)- Synonym
- (αR)-α-Methyl-4-(2-methylpropyl)benzeneacetic acid Synonym
- (-)-Ibuprofen Synonym
- R-(-)-p-Isobutylhydratropic acid Synonym
- l-Ibuprofen Synonym
- (R)-(-)-Ibuprofen Synonym
- (R)-Ibuprofen Synonym
- (-)-Ibuprophen Synonym
- (R)-2-(4-Isobutylphenyl)propanoic acid Synonym
- (-)-α-Methyl-4-(2-methylpropyl)benzeneacetic acid Synonym
- (R)-2-(4-Isobutylphenyl)propanoic acid Synonym
- (2R)-2-[4-(2-Methylpropyl)phenyl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.28 g/mol | CAS Common Chemistry |
| 206.28499999999997 g/mol | RDKit | |
| 206.285 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C(C=C1)CC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HEFNNWSXXWATRW-SNVBAGLBSA-N | CAS Common Chemistry |
| Melting Point | 48-49 °C | CAS Common Chemistry |
| Name | (-)-Ibuprofen | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.073200000000001 | RDKit |
| 3.0732 | RDKit | |
| 3.12 | chempirical lib | |
| Molar Refractivity | 61.03480000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 206.130679816 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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MW = 206.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O2.
