1-Phenylbutan-1,3-dion

Benzoylacetone

HCID 7166CAS 93-91-4

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Grundinformationen

Standard-SMILES: CC(=O)CC(=O)c1ccccc1
InChIKey: CVBUKMMMRLOKQR-UHFFFAOYSA-N
Summenformel: C10H10O2
Durchschnittliche Molmasse: 162,18 g/mol
Monoisotopische Masse: 162,06807956

Namen und Bezeichner

Bevorzugter Name: Benzoylacetone
IUPAC: 1-phenylbutane-1,3-dione
Lokaler Name: 1-Phenylbutan-1,3-dion
Englischer Name: Benzoylacetone
Summenformel: C10H10O2
Molmasse: 162.19

Namen und Synonyme

Benzoylacetone93-91-41,3-Butanedione, 1-phenyl-Acetoacetophenone1-Benzoyl-2-propanoneAcetylbenzoylmethane2-Propanone, benzoyl-2-Acetylacetophenonealpha-AcetylacetophenoneI3RUV8U115RefChem:1187881-Phenylbutane-1,3-dione

Weitere Namen anzeigen

AURORA 9175A-ACETYLHYPNONE-1,3-butanedioneBenzoylpropanone

1-PHENYL-1,3-BUTANEDIONE1-Benzoylacetonebenzoyl acetoneBenzoyl-acetonMFCD000087861-phenyl-butane-1,3-dione.alpha.-AcetylacetophenoneNSC 4015

Datenbank-Bezeichner

CAS: 93-91-4
PubChem CID: 7166
DTXSID: DTXSID3021803
ChEMBL: CHEMBL3186793
UNII: I3RUV8U115
EC Number: 202-286-4
Nikkaji: J4.688D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 178

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aromatic Ketones

SpringerMaterials PropertiesBoiling point

Physical DescriptionYellow crystalline powder; [Acros Organics MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 54 · 54-56 °C(lit.)
Siedepunkt: 260 · 260-262°C
Dichte: 1.09 g/mL · 1.09 g/mL at 25 °C(lit.)
Brechungsindex: 1.5678 · 1.5678 (estimate)
Flammpunkt: 260 · 260-262°C
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 0.38 g/l · 0.38g/l insoluble
pka: 1 · pK1: 8.23 (25°C)
Aggregatzustand: Crystalline Flakes or Crystalline Powder
Farbe: Yellow
Wichte: 1.09 · 1.09
Geruch (Odor): 100 % · at 100.00 %. acetophenone balsam woody dry opoponax vanilla
Geruchsart: balsamic
Wasserlöslichkeit: insoluble
BRN: 742413 · 742413
Dielectric constant: 3.8 · 3.8(20℃)
InChI: 1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey: CVBUKMMMRLOKQR-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)c1ccccc1
LogP: 2.52 · 2.520 (est)
CAS Datenbank: 93 · 93-91-4(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,3-Butanedione, 1-phenyl-(93-91-4)
EPA chemische Informationen: 1 · 1,3-Butanedione, 1-phenyl- (93-91-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.

Warning

H315 (60%): Causes skin irritation [Warning Skin corrosion/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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 1,3-Butanedione, 1-phenyl-

1,3-Butanedione, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryOral lethal-dose (rat) >500 mg/kg; [RTECS] May cause irritation; [Acros Organics MSDS] See Acetophenone.

Hazard Classes and CategoriesSkin Irrit. 2 (60%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29143900
RTECS-Nr.: EK3540200
Toxizität: LD orl-rat: >500 mg/kg NCNSA6 5,28,53
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,3-Butanedione, 1-phenyl-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenBenzoylacetone has been used as a 1,3-dicarbonyl compound model for studying keto-enol equilibria in aqueous acid and micellar solutions. Additionally, it has been studied using gas-phase electron diffraction and quantum chemistry. It is used as pharmaceutical intermediates.