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HCID 5338317Erstellt: 23. Oktober 2026

Natrium-2-(4-isobutylphenyl)propionat

ibuprofensodium · Einecs 250-477-6 · Sodium ibuprofen · IBUPROFEN SODIUM SALT · (±)-Ibuprofen-d3, SodiuM Salt · (±)-Ibuprofen-d3 (sodium salt) · p-isobutylhydratropicacidsodiumsalt · p-isobutyl-hydratropicacisodiumsalt

https://huagongshe.com/de/chemical/5338317

Molekülstruktur von Natrium-2-(4-isobutylphenyl)propionat

Identifikatoren & physikalische Daten

CAS No.31121-93-4
SummenformelC13H17NaO2
Durchschnittliche Molmasse228,26 g/mol
Monoisotopische Masse228,11262406 g/mol
SMILESCC(C)Cc1ccc(C(C)C(=O)[O-])cc1.[Na+]
InChIKeyPTTPUWGBPLLBKW-UHFFFAOYSA-M
PubChem CID5338317
ChEMBLCHEMBL1241153
EC No.250-477-6
DTXSIDDTXSID4040501
Lokaler NameNatrium-2-(4-isobutylphenyl)propionat

Chemische & physikalische Eigenschaften

Polarare Oberfläche (TPSA)40,1
H-Brücken-Donoren0
H-Brücken-Akzeptoren2
Frei drehbare Bindungen4
Schwere Atome16
Formalladung0
Komplexität208
Schmelzpunkt110-112 °C
LagerbedingungenHygroscopic, -20°C Freezer, Under inert atmosphere
LöslichkeitH2O: 100 mg/mL, may be clear to slightly hazyH2O: 100mg/mL, clear to slightly hazy
AggregatzustandSolid
FarbeWhite to Off-White
StabilitätStable. Incompatible with strong oxidizing agents
Hauptanwendungenforensics and toxicologypharmaceutical (small molecule)
InChI1S/C13H18O2.Na/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)/q+1/p-1
InChIKeyPTTPUWGBPLLBKW-UHFFFAOYSA-M
SMILES[Na+].CC(C)Cc1ccc(cc1)C(C)C([O-])=O
CAS Datenbank31121-93-4

Sicherheit & Vorschriften

GHS-EinstufungThis chemical does not meet GHS hazard criteria for 1% (2 of 210) of reports.DangerH302 (99%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 210 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Weitere SicherheitsinformationenIMAP assessments - Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-, sodium salt: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (99%)
Wassergefährdungsklasse (WGK)3
RTECS-Nr.MU6641000
Sicherheitshinweise (S)22-24/25
Lagerklasse11 - Combustible Solids