4-Benzoylbuttersaeure

delta-Oxobenzenepentanoic acid

HCID 73914CAS 1501-05-9

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Grundinformationen

Standard-SMILES: O=C(O)CCCC(=O)c1ccccc1
InChIKey: SHKWSBAVRQZYLE-UHFFFAOYSA-N
Summenformel: C11H12O3
Durchschnittliche Molmasse: 192,21 g/mol
Monoisotopische Masse: 192,07864424

Namen und Bezeichner

Bevorzugter Name: delta-Oxobenzenepentanoic acid
IUPAC: 5-oxo-5-phenylpentanoic acid
Lokaler Name: 4-Benzoylbuttersaeure
Englischer Name: 4-BENZOYLBUTYRIC ACID
Summenformel: C11H12O3
Molmasse: 192.21

Namen und Synonyme

4-Benzoylbutyric acid1501-05-9Benzenepentanoic acid, delta-oxo-delta-oxobenzenepentanoic acid595CFD21KADTXSID50164469NSC-10139RefChem:97964DTXCID1086960216-113-55-Oxo-5-phenylpentanoic acid5-Oxo-5-phenylvaleric acid

Weitere Namen anzeigen

4-BenzoyLAKOS BB-9265TIMTEC-BB SBB007811Ezetimibe Impurity 69Ezetimibe Impuriry 46LABOTEST-BB LT00645576

MFCD00004411Benzenepentanoic acid, .delta.-oxo-4-benzoylbutyrate5-phenyl-5-oxopentanoic acid4-benzoylbutanoic acidHMS1475G03AKOS000813948CS-W004848

Datenbank-Bezeichner

CAS: 1501-05-9
PubChem CID: 73914
DTXSID: DTXSID50164469
UNII: 595CFD21KA
EC Number: 216-113-5
Nikkaji: J129.471G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 14
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Schmelzpunkt: 126 · 126-129 °C(lit.)
Siedepunkt: 380.8 · 380.8±25.0 °C(Predicted)
Dichte: 1.164 · 1.164±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
Aggregatzustand: Crystalline Powder
pka: 4.63 · 4.63±0.10(Predicted)
Farbe: Off-white to light beige
Wasserlöslichkeit: Insoluble in water.
BRN: 641947 · 641947
InChI: InChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
InChIKey: SHKWSBAVRQZYLE-UHFFFAOYSA-N
SMILES: C1(=CC=CC=C1)C(=O)CCCC(=O)O
CAS Datenbank: 1501 · 1501-05-9(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 46 reports by companies from 6 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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

Sicherheitsdaten

wgk: 3
hs_code: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Benzoylbutyric acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.