4-(4-Methylphenyl)-4-oxobutanoic acid

HCID 244162CAS 4619-20-9

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Grundinformationen

Standard-SMILES: Cc1ccc(C(=O)CCC(=O)O)cc1
InChIKey: OEEUWZITKKSXAZ-UHFFFAOYSA-N
Summenformel: C11H12O3
Durchschnittliche Molmasse: 192,21 g/mol
Monoisotopische Masse: 192,07864424

Namen und Bezeichner

Bevorzugter Name: 4-(4-Methylphenyl)-4-oxobutanoic acid
IUPAC: 4-(4-methylphenyl)-4-oxobutanoic acid
Englischer Name: 3-(4-Methylbenzoyl)propionic acid
Summenformel: C11H12O3
Molmasse: 192.21

Namen und Synonyme

4619-20-94-Oxo-4-(p-tolyl)butanoic acid4-(4-Methylphenyl)-4-oxobutanoic acidPropionic acid, 3-p-toluoyl-ZYB7JU7CMX3-p-Toluoylpropionic acidNSC-54788beta-(4-Methylbenzoyl)propionic acid4-methyl-gamma-oxobenzenebutanoic acid.BETA.-(4-METHYLBENZOYL)PROPIONIC ACID4-METHYL-.GAMMA.-OXOBENZENEBUTANOIC ACIDZOLPIDEM TARTRATE IMPURITY C [EP IMPURITY]

Weitere Namen anzeigen

3-(4-METHYLBENZOYL)PROPANOIC ACIDAURORA 7994AKOS BB-9554AKOS BBS-00003761Zolpidem Impurity 11Zolpidem EP Impurity CTolyoyl Propionic acidTolyloyl Propionic AcidMethylbenzoylpropionicacid

ZOLPIDEM TARTRATE IMPURITY C (EP IMPURITY)RefChem:514417610-285-93-(4-Methylbenzoyl)propionic acid4-(4-Methylphenyl)-4-oxobutyric acidMFCD00020541UNII-ZYB7JU7CMXBenzenebutanoic acid, 4-methyl-gamma-oxo-

Datenbank-Bezeichner

CAS: 4619-20-9
PubChem CID: 244162
DTXSID: DTXSID00288225
ChEMBL: CHEMBL1483046
UNII: ZYB7JU7CMX
EC Number: 610-285-9
Nikkaji: J27.619G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 215

Physikochemische Eigenschaften

Schmelzpunkt: 127 · 127-130 °C(lit.)
Siedepunkt: 288.19 °C · 288.19°C (rough estimate)
Dichte: 1.143 · 1.1430 (rough estimate)
Brechungsindex: 1.534 · 1.5340 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.57 · 4.57±0.17(Predicted)
Farbe: White to Almost white
Wasserlöslichkeit: insoluble
BRN: 2099653 · 2099653
InChI: 1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey: OEEUWZITKKSXAZ-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)C(=O)CCC(O)=O
CAS Datenbank: 4619 · 4619-20-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.