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Ibuprofen
CAS: 58560-75-1 | C13H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58560-75-1
Molecular Formula:
C13H18O2
Molecular Weight:
206.28499999999997 g/mol
Names and Synonyms:
Ibuprofen
Proris
Diverin
Bonifen
Ibubel
Ibuprofen Belupo
2-[4-(2-Methylpropyl)phenyl]propanoic acid
Cetafen Plus
Stelar
Provil
MomentAct
Moment
Actron Ibuprofen
Spedifen Zambon
BC 1054
Ibuberofen
Pedifen
IbuHexal
Boosten
Ibuflamol
Brustan-N
Multifen
Espen
Ibuflam
Paucofen
Buprol
Medprofen
Genafen
Caldolor
Pedea
Nureflex
Deep relief
Omafen
Iprogel
Ibupril
Doretrim
Algi-Flanderil
Algiflex
Actiprofen
Buluofen
NSC 256857
Ibuleve
Pediaprofen
Haltran
U 18753
Dolgirid
Dansida
Gynofug
Seclodin
Suspren
Dentigoa
Butylenin
Trendar
Adran
Ibutad
Ibu-Attritin
Amibufen
Recidol
Dolo-Dolgit
Femadon
Artril 300
Dolgin
Profen
Dolomax
Novoprofen
Focus
Norton
Butacortelone
Artofen
Apo-Ibuprofen
Gofen
Uprofen
Relcofen
Ibumetin
Opturem
Ibulgan
Burana
Tabalon
Ibusal
Apsifen
Antarene
Quadrax
Bluton
IB 100
Motrin IB
Zofen
Bruflam
Nobgen
Liptan
Ebufac
Easifon
Epobron
Tatanal
Upfen
Dolofen F
Tofen
Am-Fam 400
Ibuprocin
Nobafon
Tarein
Dorival
Donjust B
Paxofen
Codral Period Pain
Novogent
Ostarin
Brufen 400
Ipren
Brofen
Ifen
Dibufen
Emflam 200
Proartinal
Stelar (pharmaceutical)
Syntofene
Buburone
Artril
Ibosure
Lopane
Dolmaral
Prontalgin
Alaxan
Ibupirac
Dolocyl
Algofen
Antiflam
Lamidon
Ibugesic
Inabrin
Inza
Nagifen-D
Urem
Inflam
Betaprofen
Ostofen
Drin
Balkaprofen
Brufen Retard
Adex 200
Anflagen
Zafen
Fenbid
Dolofen
Optifen
Brufort
Tabalon 400
Irfen
Rafen
Cobo
Mensoton
Ibufug
Ibren
Atril 300
Perofen
Ibuprohm
Mynosedin
Rupan
Roidenin
Act 3
Brufanic
Andran
Ibu-Tab
Pantrop
Provon
Fenspan
Lidifen
Panafen
Carol
Bloom
Noritis
Ranofen
Librofem
Dolgit
4-Isobutyl-α-methylphenylacetic acid
(4-Isobutylphenyl)-α-methylacetic acid
dl-Ibuprofen
(±)-2-(p-Isobutylphenyl)propionic acid
(±)-Ibuprophen
(RS)-Ibuprofen
(±)-Ibuprofen
(±)-α-Methyl-4-(2-methylpropyl)benzeneacetic acid
Proflex
2-(4′-Isobutylphenyl)propionic acid
Advil
Rufin
Unipron
Nurofen
p-Isobutyl-2-phenylpropionic acid
Nuprin
Paduden
Ibufen
2-(4-Isobutylphenyl)propanoic acid
α-(4-Isobutylphenyl)propionic acid
4-Isobutylhydratropic acid
IP 82
Motrin
RD 13621
Brufen
2-(p-Isobutylphenyl)propionic acid
p-Isobutylhydratropic acid
Ibuprofen
α-Methyl-4-(2-methylpropyl)benzeneacetic acid
Hydratropic acid, p-isobutyl-
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-
Ibuflamar
Napacetin
Emflam
Anafen
Juilifen
Ibudex
Nobfelon
Anco
Isodol
Ibugen
Ibu-slow
Identifiers:
SMILES:
CC(C)Cc1ccc(C(C)C(=O)O)cc1
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 206.28 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 141-142 °C @ Press: 100 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(C1=CC=C(C=C1)CC(C)C)C None | Legacy Database |
| cas-density | 0.9181 g/cm3 @ Temp: 30 °C None | Legacy Database |
| cas-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) None | Legacy Database |
| cas-inchi-key | InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 75-77 °C None | Legacy Database |
| cas-name | Ibuprofen None | Legacy Database |
| LogP | 3.073200000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 206.28499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 206.130679816 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 15 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 61.03480000000004 | RDKit |
