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Ibuprofen Methyl Ester

CAT: 1596-AR-I01082-02Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I01082-02Size:50 Units
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CAS Number
61566-34-5
Synonyms
Methyl2- (4-isobutylphenyl) propanoate;2- (4-Isobutylphenyl) propionic Acid Methyl Ester; Ibuprofen Methyl Ester; Methyl 2- (4-Isobutylphenyl) propionate; Methyl 2- (4'-Isobutylphenyl) propanoate; Methyl 2- (p-Isobutylphenyl) propionate; Methyl ?- (4-Isobutylphenyl) propionate; Methyl ?- (p-Isobutylphenyl) propionate; Racemic ibuprofen Methyl Ester; (±) -Ibuprofen Methyl Ester
Molecular Formula
C14H20O2
Molecular Weight
220.31
API Name
Ibuprofen

Chemical Information

Ibuprofen methyl ester
CAS Number61566-34-5
PubChem CID109101
IUPAC Namemethyl 2-[4-(2-methylpropyl)phenyl]propanoate
Molecular FormulaC14H20O2
Molecular Weight220.31
XLogP3.8
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count16
Formal Charge0
Complexity215
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC
InChI
InChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3
InChIKey
YNZYUHPFNYBBFF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ibuprofen methyl ester
CAS: 61566-34-5
CID: 109101
Formula: C14H20O2
MW: 220.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight220.31
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass220.146329876
Monoisotopic Mass220.146329876
Topological Polar Surface Area26.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity215
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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