Grundinformationen
- Standard-SMILES
O=C(Cc1ccccc1)Cc1ccccc1- InChIKey
YFKBXYGUSOXJGS-UHFFFAOYSA-N- Summenformel
- C15H14O
- Durchschnittliche Molmasse
- 210,27 g/mol
- Monoisotopische Masse
- 210,10446507
Überblick
1,3-Diphenyl-2-propanone is an aromatic compound.
Namen und Bezeichner
- Bevorzugter Name
- 1,3-Diphenyl-2-propanone
- IUPAC
- 1,3-diphenylpropan-2-one
- Lokaler Name
- 1,3-Diphenylaceton
- Englischer Name
- 1,3-Diphenylacetone
- Summenformel
- C15H14O
- Molmasse
- 210.27
Namen und Synonyme
1,3-Diphenylacetone102-04-51,3-diphenylpropan-2-one1,3-Diphenyl-2-propanoneDIBENZYL KETONE2-Propanone, 1,3-diphenyl-Benzyl ketone1,3-Diphenylpropanonealpha,alpha'-DiphenylacetoneFEMA No. 2397NSC 220312AI3-05001
Weitere Namen anzeigen
FEMA 2397Diphenylpropanone1,3-DIPHENYLACETONE / DIBENZYL KETONE-2-propanoneTwobenzyl ketone
EINECS 203-000-09Y07G5UDKQNSC-220312DTXSID50592441,3-DIPHENYL-2-PROPANONE [FHFI]1,3diphenylacetone1,3DiphenylpropanoneRefChem:414968
Datenbank-Bezeichner
- CAS
102-04-5- PubChem CID
- 7593
- DTXSID
DTXSID5059244- ChEMBL
CHEMBL4083314- ChEBI
CHEBI:174059- UNII
- 9Y07G5UDKQ
- EC Number
- 203-000-0
- Nikkaji
- J5.001F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,1
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 187
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Aromatic Ketones
SpringerMaterials PropertiesBoiling point
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Food
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
very soluble (in ethanol)
Boiling Point
330.00 to 331.00 °C. @ 760.00 mm Hg
330 °C
Melting Point35 - 36 °C
Physical Description
Melting point = 35 deg C; [ChemIDplus] Light yellow or white crystalline solid; mp = 32-36 deg C; [Alfa Aesar MSDS]
Solid
white or colourless crystals with a sweet, faint fruity-almond odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 32 · 32-34 °C(lit.)
- Siedepunkt
- 330 °C · 330 °C(lit.)
- Dichte
- 1.04 · 1.04
- Brechungsindex
- 1.5725 · 1.5725 (estimate)
- FEMA
- 2397 · 2397 | 1,3-DIPHENYL-2-PROPANONE
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Liquid or Crystalline Mass
- Farbe
- Clear yellow
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. bitter almond benzaldehyde plastic seedy
- Geruchsart
- powdery
- Wasserlöslichkeit
- Slightly soluble in water.
- JECFA Number
- 832 · 832
- BRN
- 974767 · 974767
- Stabilität
- Stable. Combustible. Incompatible with strong oxidizing agents.
- InChI
- 1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
- InChIKey
- YFKBXYGUSOXJGS-UHFFFAOYSA-N
- SMILES
- O=C(Cc1ccccc1)Cc2ccccc2
- LogP
- 3.18 · 3.18
- CAS Datenbank
- 102 · 102-04-5(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Propanone, 1,3-diphenyl-(102-04-5)
- EPA chemische Informationen
- 2 · 2-Propanone, 1,3-diphenyl- (102-04-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 2-Propanone, 1,3-diphenyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Propanone, 1,3-diphenyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] Causes ataxia in oral lethal-dose studies of rats; [RTECS] May cause irritation; [Alfa Aesar MSDS] See Propiophenone.
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29143990
- RTECS-Nr.
- EC2030000
- safety_code
- 24/25-22
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
UsesUsed as a flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Propanone, 1,3-diphenyl-: ACTIVE
Anwendungen
Verwenden1,3-Diphenylacetone is used in the aldol condensation reaction with benzil (a dicarbonyl) and base to create tetraphenylcyclopentadienone.
Darstellung
synthetischeBy heating α,α’-phenyl benzyl ethylene glycol or α,α’-phenyl benzyl ethylene oxide in the presence of diluted H2SO4 or ZnCl2; also by dry distillation of phenylacetate and magnesium chloride (C6H5CH2COOMgCl) or other salts of phenylacetic acid.
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