1,3-Dibenzoylpropane

HCID 80432CAS 6263-83-8

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Basic information

Standard SMILES: O=C(CCCC(=O)c1ccccc1)c1ccccc1
InChIKey: YOLLTWVIOASMFW-UHFFFAOYSA-N
Molecular formula: C17H16O2
Average molar mass: 252.31 g/mol
Monoisotopic mass: 252.11502975

Names & identifiers

Preferred name: 1,3-Dibenzoylpropane
IUPAC: 1,5-diphenylpentane-1,5-dione
English name: 1,5-DIPHENYL-1,5-PENTANEDIONE
Molecular formula: C17H16O2
Molecular weight: 252.31

Names & synonyms

1,3-Dibenzoylpropane1,5-Diphenyl-1,5-pentanedione1,5-Pentanedione, 1,5-diphenyl-1,5-Diphenyl-1,5-pentadioneEO7HSL24ENUNII-EO7HSL24ENNSC 46678NSC-46678DTXSID9064180RefChem:72586DTXCID3043441870-751-4

Show more names

RARECHEM AQ A2 0032TIMTEC-BB SBB0085761,3-Dibenzoylpropane 98%1,5-diphenyl-5-pentanedione1,5-Diphenyl-1,5-pentanedione,99%

YOLLTWVIOASMFW-UHFFFAOYSA-N1,5-diphenylpentane-1,5-dione6263-83-81,5-pentadioneMaybridge3_005349MFCD00051401Oprea1_5585511,5-diphenyl-1,5-pentandione

Database identifiers

CAS: 6263-83-8
PubChem CID: 80432
DTXSID: DTXSID9064180
UNII: EO7HSL24EN
EC Number: 870-751-4
Nikkaji: J421.803E

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 266

Physicochemical properties

Melting point: 66 · 66-68 °C(lit.)
Boiling point: 355.49 °C · 355.49°C (rough estimate)
Density: 1.0832 · 1.0832 (rough estimate)
refractive index: 1.57 · 1.5700 (estimate)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
solubility: Chloroform (Slightly), DMSO (Slightly)
form: Crystalline Powder
color: White to light beige
InChI: 1S/C17H16O2/c18-16(14-8-3-1-4-9-14)12-7-13-17(19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKey: YOLLTWVIOASMFW-UHFFFAOYSA-N
SMILES: O=C(CCCC(=O)c1ccccc1)c2ccccc2
FDA UNII: 7 HSL24EN · EO7HSL24EN
EPA Substance Registry System: 1 · 1,5-Pentanedione, 1,5-diphenyl- (6263-83-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29143900 · 29143900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS ClassificationNot Classified

Hazard information

Hazard Classes and CategoriesNot Classified

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29143900
safety_code: 24/25
Storage Class: 11 - Combustible Solids

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,5-Pentanedione, 1,5-diphenyl-: ACTIVE

Applications

Uses1,3-Dibenzoylpropane may be used in the electrochemical synthesis of cis-1,2-diphenyl-1,2-cyclopentanediol, via reduction in acetonitrile.

General Description1,3-Dibenzoylpropane is a 1,3-diaroylpropane. 1,3-Dibenzoylpropane is formed during hydroxocobalt(III) Schiff base complexes catalyzed selective aldol reaction of dibenzoylmethanes with formaldehyde in methanol.