ChemicalBook--->CAS DataBase List--->61566-34-5

61566-34-5

61566-34-5 Structure

61566-34-5 Structure
IdentificationBack Directory
[Name]

METHYL 2-(4-ISOBUTYLPHENYL)PROPANOATE
[CAS]

61566-34-5
[Synonyms]

Ibuprofen methyl
IBUPROFEN IMP F2
Ibuprofen Impurity 33
IBUPROFEN METHYL ESTER
METHYL 2-(4-ISOBUTYLPHENYL)PROPANOATE
Methyl 2-(4-isobutylphenyl)propionate
methyl 2-(4-isopropylphenyl)propionate
METHYL-2-[4-(2-METHYLPROPYL)PHENYL]PROPANOATE
METHYL 2-[4-(2-METHYLPROPYL)PHENYL]PROPIONATE
2-(4-Isobutylphenyl)propanoic acid methyl ester
2-(4-Isobutylphenyl)propionic Acid Methyl Ester
α-Methyl-4-isobutylbenzeneacetic acid methyl ester
Methyl-2-[4-(2-methylpropyl)phenyl]propanoate in methanol
α-Methyl-4-(2-methylpropyl)benzeneacetic acid methyl ester
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, methyl ester
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, methyl ester
Methyl 2-[4-(2-methylprop-1-yl)phenyl]propionate, Methyl 2-[4-(2-methylprop-1-yl)phenyl]propanoate
[EINECS(EC#)]

262-853-7
[Molecular Formula]

C14H20O2
[MDL Number]

MFCD00869922
[MOL File]

61566-34-5.mol
[Molecular Weight]

220.31
Chemical PropertiesBack Directory
[Boiling point ]

100 °C
[density ]

0.976±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

Chloroform (Slightly), Ethyl Acetate (Slightly)
[form ]

Oil
[color ]

Colourless
[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
[SMILES]

COC(=O)C(C)c1ccc(CC(C)C)cc1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P271-P280
[Hazard Codes ]

Xi
[Risk Statements ]

36/37/38-43
[Safety Statements ]

26-36/37/39-36/37
[WGK Germany ]

WGK 3
[Hazard Note ]

Irritant
[HS Code ]

2916399090
[Storage Class]

10 - Combustible liquids
[Hazard Classifications]

Acute Tox. 4 Oral
Eye Irrit. 2
STOT SE 3
Hazard InformationBack Directory
[Uses]

(±)-Ibuprofen Methyl Ester is a phototoxic, photoproduct of Ibuprofen (I140000), a selective cyclooxygenase inhibitor (IC50=14.9uM). Inhibits PGH synthase-1 and PGH synthase-2 with comparable potency. Ibuprofen is also used as an anti-inflammatory drug.
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 53, p. 4858, 1988 DOI: 10.1021/jo00255a037
Synthesis, p. 1044, 1986 DOI: 10.1055/s-1986-31868
Spectrum DetailBack Directory
[Spectrum Detail]

(±)-Ibuprofen Methyl Ester(61566-34-5)1HNMR
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