1,3,5-Pentanetrione, 1,5-diphenyl-
Basic information
- CAS
1467-40-9- Standard SMILES
O=C(CC(=O)c1ccccc1)CC(=O)c1ccccc1- InChIKey
MUNGMRPYTCHBFX-UHFFFAOYSA-N- Molecular formula
- C17H14O3
- Average molar mass
- 266.29 g/mol
- Monoisotopic mass
- 266.0942943
Names & identifiers
- Preferred name
- 1,3,5-Pentanetrione, 1,5-diphenyl-
- IUPAC
- 1,5-diphenylpentane-1,3,5-trione
- English name
- 1,5-Diphenyl-1,3,5-pentanetrione
- Molecular formula
- C17H14O3
- Molecular weight
- 266.29
Names & synonyms
1467-40-91,5-Diphenylpentane-1,3,5-trione1,3,5-Pentanetrione, 1,5-diphenyl-2-Propanone, 1,3-dibenzoyl-Acetone, s-dibenzoyl-NSC 154656DTXSID3061712RefChem:412480DTXCID00347761,5-Diphenyl-1,3,5-pentanetrione1,3-DibenzoylacetoneNSC631644
Show more names
NSC 6316445-pentanetrione,1,5-diphenyl-31,3,5-Pentanetrione,1,5-diphenyl-1,5-di(phenyl)pentane-1,3,5-trione1,5-Diphenyl-1,3,5-pentanetrione, ≥98%1,5-Diphenyl-1,3,5-pentanetrione >=98.0% (T)
15-diphenyl-135-pentanetrioneNSC-154656Dibenzoylacetone1,3,5-trioneCBMicro_016021N3CB4L6LJC2-Propanone,3-dibenzoyl-Oprea1_406491
Database identifiers
- CAS
1467-40-9- PubChem CID
- 73845
- DTXSID
DTXSID3061712- UNII
- N3CB4L6LJC
- Nikkaji
- J131.161A
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 326
Experimental & physicochemical properties
SpringerMaterials PropertiesSurface tension
Physicochemical properties
- Melting point
- 107 · 107-109 °C
- Boiling point
- 422.7 · 422.7±20.0 °C(Predicted)
- Density
- 1.172 · 1.172
- pka
- 7.78 · 7.78±0.23(Predicted)
- BRN
- 2054189 · 2054189
- InChI
- 1S/C17H14O3/c18-15(11-16(19)13-7-3-1-4-8-13)12-17(20)14-9-5-2-6-10-14/h1-10H,11-12H2
- InChIKey
- MUNGMRPYTCHBFX-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)c1ccccc1)CC(=O)c2ccccc2
- FDA UNII
- 3 CB4L6LJC · N3CB4L6LJC
- EPA Substance Registry System
- 1 · 1,3,5-Pentanetrione, 1,5-diphenyl- (1467-40-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3,5-Pentanetrione, 1,5-diphenyl-: INACTIVE
Applications
Uses1,5-Diphenyl-1,3,5-pentanetrione (H2DBA, DBAc) is a symmetrical triketone.1,3,5-triketones are potential tridentate ligands and forms complexes with transition metals, lanthanides and actinides. It acts as ligand and forms binuclear cobalt complex with CoCl2.6H2O. The interaction of two intramolecular hydrogen bonds in 1,5-diphenyl-1,3,5-pentanetrione has been studied. H2DBA can be synthesized by condensation reaction between ethyl benzoate and benzoyl acetone. DBAc arranged in stretched polyethylene (PE) sheets has been investigated by infrared linear dichroism (LD) spectroscopy.
General Description1,5-Diphenyl-1,3,5-pentanetrione (H2DBA, DBAc) is a symmetrical triketone.1,3,5-triketones are potential tridentate ligands and forms complexes with transition metals, lanthanides and actinides. It acts as ligand and forms binuclear cobalt complex with CoCl2.6H2O. The interaction of two intramolecular hydrogen bonds in 1,5-diphenyl-1,3,5-pentanetrione has been studied. H2DBA can be synthesized by condensation reaction between ethyl benzoate and benzoyl acetone. DBAc arranged in stretched polyethylene (PE) sheets has been investigated by infrared linear dichroism (LD) spectroscopy.
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