Methyl-2-(4-isopropylphenyl)propionat

IBUPROFEN METHYL ESTER · METHYL 2-(4-ISOBUTYLPHENYL)PROPANOATE · Methyl 2-(4-isobutylphenyl)propionate · Ibuprofen methyl · IBUPROFEN IMP F2 · Ibuprofen Impurity 33 · (±)-Ibuprofen Methyl Ester · methyl 2-(4-isopropylphenyl)propionate

https://huagongshe.com/de/chemical/109101

Molekülstruktur von Methyl-2-(4-isopropylphenyl)propionat

Identifikatoren & physikalische Daten

CAS No.	61566-34-5
Summenformel	C14H20O2
Durchschnittliche Molmasse	220,31 g/mol
Monoisotopische Masse	220,14632988 g/mol
SMILES	COC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey	YNZYUHPFNYBBFF-UHFFFAOYSA-N
PubChem CID	109101
ChEMBL	CHEMBL191471
EC No.	262-853-7
DTXSID	DTXSID00921342
Lokaler Name	Methyl-2-(4-isopropylphenyl)propionat

Chemische & physikalische Eigenschaften

XLogP	3,8
Polarare Oberfläche (TPSA)	26,3
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	5
Schwere Atome	16
Formalladung	0
Komplexität	215
Siedepunkt	100 °C
Dichte	0.976±0.06 g/cm3(Predicted)
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand	Oil
Farbe	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

Sicherheit & Vorschriften

GHS-Einstufung	WarningH361 (95%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard Classes and Categories	Repr. 2 (95%)
Wassergefährdungsklasse (WGK)	WGK 3
Zollcode	2916399090
R-Sätze (R)	36/37/38-43
Gefahrensymbole	Xi
hazard_note	Irritant
Sicherheitshinweise (S)	26-36/37/39-36/37
Lagerklasse	10 - Combustible liquids
Gefahrenklasse	Acute Tox. 4 OralEye Irrit. 2STOT SE 3

Anwendungen & Verwendung

Verwenden

(±)-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.