3-Benzoylpropionsure
3-Benzoylpropionic acid
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Grundinformationen
- CAS
2051-95-8- Standard-SMILES
O=C(O)CCC(=O)c1ccccc1- InChIKey
KMQLIDDEQAJAGJ-UHFFFAOYSA-N- Summenformel
- C10H10O3
- Durchschnittliche Molmasse
- 178,18 g/mol
- Monoisotopische Masse
- 178,06299418
Namen und Bezeichner
- Bevorzugter Name
- 3-Benzoylpropionic acid
- IUPAC
- 4-oxo-4-phenylbutanoic acid
- Lokaler Name
- 3-Benzoylpropionsure
- Englischer Name
- 3-Benzoylpropionic acid
- Summenformel
- C10H10O3
- Molmasse
- 178.18
Namen und Synonyme
3-Benzoylpropionic acid2051-95-84-Oxo-4-phenylbutanoic acid4-Oxo-4-phenylbutyric acid3-Benzoylpropanoic acidbeta-Benzoylpropionic acidBenzoylpropionic acidBenzenebutanoic acid, gamma-oxo-Propionic acid, 3-benzoyl-UV05GZ4D9ZCHEBI:64437NSC-2092
Weitere Namen anzeigen
4-Phenyl-4-oxobutanoic acidBenzenebutanoic acid, .gamma.-oxo-SKL9173-Benzoyl3-benzoylpropionicLABOTEST-BB LT004525523-Benzoylpropinic acidB-BENZOYLPROPIONIC ACID
NSC-51010NSC-229040DTXSID4062149RefChem:93055DTXCID7036329218-135-03-BENZOYLPROPIONICACIDMFCD00002792
Datenbank-Bezeichner
- CAS
2051-95-8- PubChem CID
- 72871
- DTXSID
DTXSID4062149- ChEMBL
CHEMBL461681- ChEBI
CHEBI:64437- UNII
- UV05GZ4D9Z
- EC Number
- 218-135-0
- Nikkaji
- J95.768B
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 54,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 192
Experimentelle und physikochemische Eigenschaften
Vapor Pressure0.0000973 [mmHg]
Physical DescriptionLight brown crystalline solid; [Sigma-Aldrich MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 114 · 114-117 °C(lit.)
- Siedepunkt
- 270.41 °C · 270.41°C (rough estimate)
- Dichte
- 1.1601 · 1.1601 (rough estimate)
- Brechungsindex
- 1.537 · 1.5370 (estimate)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- Aggregatzustand
- Crystalline Powder
- pka
- 4.53 · 4.53±0.17(Predicted)
- Farbe
- White to cream
- BRN
- 639757 · 639757
- InChI
- InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
- InChIKey
- KMQLIDDEQAJAGJ-UHFFFAOYSA-N
- SMILES
- C1C=C(C(=O)CCC(=O)O)C=CC=1
- CAS Datenbank
- 2051 · 2051-95-8(CAS DataBase Reference)
- EPA chemische Informationen
- Benzenebutanoic acid, .gamma.-oxo- (2051-95-8)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.
Warning
H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.8%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 48 reports by companies.；There are 7 notifications provided by 47 of 48 reports by companies with hazard statement code(s).；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
Regulatory Information3-Benzoylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)；Eye Irrit. 2 (97.9%)；STOT SE 3 (95.8%)
Regulatorische Informationen
Regulatory Information3-Benzoylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29183000
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,Xn
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzenebutanoic acid, .gamma.-oxo-: INACTIVE
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: A 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4.
Zugehörige Reaktionen
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