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Ibuprofen
CAS: 15687-27-1 | C13H18O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
15687-27-1
Molecular Formula:
C13H18O2
Molecular Mass:
206.28 g/mol
Names and Synonyms:
Ibuprofen
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-
Buburone
Diverin
Ibosure
Artril
Syntofene
Stelar (pharmaceutical)
Proartinal
Emflam 200
Dibufen
Ifen
Brofen
Ipren
Brufen 400
Ostarin
Novogent
Codral Period Pain
Paxofen
Donjust B
Dorival
Tarein
Nobafon
Ibuprocin
Am-Fam 400
Tofen
Dolofen F
Upfen
Tatanal
Epobron
Easifon
Ebufac
Liptan
Nobgen
Bruflam
Zofen
Motrin IB
IB 100
Bluton
Quadrax
Antarene
Apsifen
Ibusal
Tabalon
Burana
Ibulgan
Opturem
Ibumetin
Relcofen
Uprofen
Gofen
Apo-Ibuprofen
Artofen
Butacortelone
Norton
Focus
Novoprofen
Dolomax
Profen
Dolgin
Artril 300
Femadon
Dolo-Dolgit
Recidol
Amibufen
Ibu-Attritin
Ibutad
Adran
Trendar
Butylenin
Dentigoa
Suspren
Seclodin
Gynofug
Dansida
Dolgirid
U 18753
Haltran
Pediaprofen
Ibuleve
NSC 256857
Buluofen
Actiprofen
Algiflex
Algi-Flanderil
Doretrim
Ibupril
Iprogel
Omafen
Deep relief
Nureflex
Pedea
Caldolor
Ibudex
Juilifen
Genafen
Medprofen
Buprol
Paucofen
Ibuflam
Espen
Multifen
Brustan-N
Ibuflamol
Boosten
IbuHexal
Pedifen
Ibuberofen
BC 1054
Spedifen Zambon
Actron Ibuprofen
Moment
MomentAct
Provil
Stelar
Cetafen Plus
Proris
2-[4-(2-Methylpropyl)phenyl]propanoic acid
Ibuprofen Belupo
Ibubel
Bonifen
Hydratropic acid, p-isobutyl-
α-Methyl-4-(2-methylpropyl)benzeneacetic acid
Ibuprofen
p-Isobutylhydratropic acid
2-(p-Isobutylphenyl)propionic acid
Brufen
RD 13621
Motrin
IP 82
4-Isobutylhydratropic acid
α-(4-Isobutylphenyl)propionic acid
2-(4-Isobutylphenyl)propanoic acid
Ibufen
Paduden
Nuprin
p-Isobutyl-2-phenylpropionic acid
Nurofen
Unipron
Rufin
Advil
2-(4′-Isobutylphenyl)propionic acid
Proflex
(±)-α-Methyl-4-(2-methylpropyl)benzeneacetic acid
(±)-Ibuprofen
(RS)-Ibuprofen
(±)-Ibuprophen
(±)-2-(p-Isobutylphenyl)propionic acid
dl-Ibuprofen
(4-Isobutylphenyl)-α-methylacetic acid
4-Isobutyl-α-methylphenylacetic acid
Dolgit
Librofem
Ranofen
Noritis
Bloom
Carol
Panafen
Lidifen
Fenspan
Provon
Pantrop
Ibu-Tab
Andran
Brufanic
Roidenin
Rupan
Mynosedin
Ibuprohm
Perofen
Atril 300
Ibren
Ibufug
Mensoton
Cobo
Rafen
Irfen
Tabalon 400
Brufort
Optifen
Dolofen
Fenbid
Anco
Anafen
Isodol
Ibu-slow
Ibugen
Emflam
Nobfelon
Napacetin
Ibuflamar
Act 3
Zafen
Anflagen
Adex 200
Brufen Retard
Balkaprofen
Drin
Ostofen
Betaprofen
Inflam
Urem
Nagifen-D
Inza
Inabrin
Ibugesic
Lamidon
Antiflam
Algofen
Dolocyl
Ibupirac
Alaxan
Prontalgin
Dolmaral
Lopane
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)
Key Properties
Boiling Point
141-142 °C @ Press: 100 Torr
CAS Common Chemistry
Melting Point
75-77 °C
CAS Common Chemistry
Density
0.92 g/cm³
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 | 206.28 g/mol | CAS Common Chemistry |
| 206.28499999999997 g/mol | RDKit | |
| 206.130679816 g/mol | RDKit | |
| 206.285 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9181 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 141-142 °C @ Press: 100 Torr | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-77 °C | CAS Common Chemistry |
| Name | Ibuprofen | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 2 | chempirical lib | |
| 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 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib |
Related Molecules
Other compounds with formula C13H18O2
