ChemicalBook--->CAS DataBase List--->102-04-5

102-04-5

102-04-5 Structure

102-04-5 Structure
IdentificationMore
[Name]

1,3-Diphenylacetone
[CAS]

102-04-5
[Synonyms]

1,3-DIPHENYL-2-PROPANONE
1,3-DIPHENYLACETONE
1,3-DIPHENYLPROPAN-2-ONE
BENZYL KETONE
DIBENZYL KETONE
FEMA 2397
1,3-diphenyl-2-propanon
1,3-Diphenylpropanone
2-Oxo-1,3-diphenylpropane
2-Propanone,1,3-diphenyl-
alpha,alpha'-Diphenylacetone
propanone,1,3-diphenyl-
sym-Diphenylacetone
1,3-DIPHENYLACETONE, 99+%
1 3-DIPHENYL-2-PROPANONE 98+%
1,3-DIPHENYLACETONE/DIBENZYL KETONE
1,3-Diphenylacetone, 98+%
[EINECS(EC#)]

203-000-0
[Molecular Formula]

C15H14O
[MDL Number]

MFCD00004795
[Molecular Weight]

210.27
[MOL File]

102-04-5.mol
Chemical PropertiesBack Directory
[Appearance]

light yellow solid
[Melting point ]

32-34 °C(lit.)
[Boiling point ]

330 °C(lit.)
[density ]

1.04
[FEMA ]

2397
[refractive index ]

1.5725 (estimate)
[Fp ]

>230 °F
[storage temp. ]

2-8°C
[solubility ]

Chloroform (Slightly), Methanol (Slightly)
[form ]

Liquid or Crystalline Mass
[color ]

Clear yellow
[Odor]

at 10.00 % in dipropylene glycol. bitter almond benzaldehyde plastic seedy
[Stability:]

Stable. Combustible. Incompatible with strong oxidizing agents.
[Odor Type]

powdery
[Water Solubility ]

Slightly soluble in water.
[JECFA Number]

832
[BRN ]

974767
[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
[CAS DataBase Reference]

102-04-5(CAS DataBase Reference)
[NIST Chemistry Reference]

2-Propanone, 1,3-diphenyl-(102-04-5)
[EPA Substance Registry System]

102-04-5(EPA Substance)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
[Safety Statements ]

S24/25:Avoid contact with skin and eyes .
S22:Do not breathe dust .
[WGK Germany ]

3
[RTECS ]

EC2030000
[TSCA ]

Yes
[HS Code ]

29143990
[Storage Class]

11 - Combustible Solids
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Calcium carbonate-->1,3-Dithiolane,2,2-bis(phenylmethyl)--->carbon monoxide-->1,3-Dithiane, 2,2-bis(phenylmethyl)--->Acetone-->Benzyl chloride-->Phenylacetyl chloride-->DIBENZYL KETOXIME-->Benzyl bromide-->Methyl phenylacetate-->Bromobenzene-->Chlorobenzene
[Preparation Products]

DIFENZOQUAT METHYLSULFATE-->3,5-DIPHENYLPYRAZOLE-->Phenylacetic acid-->5-phenylpentan-2-one-->4-NITRO-2,6-DIPHENYLPHENOL
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

1,3-Diphenylacetone(102-04-5).msds
Hazard InformationBack Directory
[Chemical Properties]

1,3-Diphenyl-2-propanone has a sweet, faint, fruity odor reminiscent of bitter almond
[Chemical Properties]

light yellow solid
[Physical properties]

White crystals or colorless crystalline mass. M.P. 40°C. B.P. 331°C.
1,3-Diphenylacetone is almost insoluble in water, soluble in alcohol and oils, poorly in Propylent glycol. Sweet, but rathtr faint, fruity-almondy odor of considerable tenacity.
[Uses]

1,3-Diphenylacetone is used in the aldol condensation reaction with benzil (a dicarbonyl) and base to create tetraphenylcyclopentadienone.
[Application]

1,3-Diphenylacetone is occasionally used as a trace ingredient in floral perfums compositions, Fougere types, New Mown Hay, etc. wh:re it can act as a modifier for Coumarin, making its odor softer.
Used in fruit flavor compositions, and in imitation Honey, Nut, etc. - mostly in tracss only.
[Definition]

ChEBI: 1,3-Diphenyl-2-propanone is an aromatic compound.
[Preparation]

By 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.
[Aroma threshold values]

Aroma characteristics at 10% in ethanol. Sweet, powdery, and honey with floral rose nuances
[Taste threshold values]

Taste characteristics at 30 ppm: bitter with floral, rose and honey notes.
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 33, p. 869, 1968 DOI: 10.1021/jo01266a094
[Purification Methods]

Fractionally crystallise it from its melt, then crystallise it from pet ether. Store it in the dark. [Beilstein 7 IV 1420.]
Spectrum DetailBack Directory
[Spectrum Detail]

1,3-Diphenylacetone(102-04-5)MS
1,3-Diphenylacetone(102-04-5)1HNMR
1,3-Diphenylacetone(102-04-5)13CNMR
1,3-Diphenylacetone(102-04-5)IR1
1,3-Diphenylacetone(102-04-5)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

1,3-Diphenylacetone, 99%(102-04-5)
[Alfa Aesar]

1,3-Diphenylacetone, 98+%(102-04-5)
[Sigma Aldrich]

102-04-5(sigmaaldrich)
[TCI AMERICA]

1,3-Diphenyl-2-propanone,>97.0%(GC)(102-04-5)
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