Basic information
- Standard SMILES
O=C(Cc1ccccc1)Cc1ccccc1- InChIKey
YFKBXYGUSOXJGS-UHFFFAOYSA-N- Molecular formula
- C15H14O
- Average molar mass
- 210.27 g/mol
- Monoisotopic mass
- 210.10446507
Overview
1,3-Diphenyl-2-propanone is an aromatic compound.
Names & identifiers
- Preferred name
- 1,3-Diphenyl-2-propanone
- IUPAC
- 1,3-diphenylpropan-2-one
- English name
- 1,3-Diphenylacetone
- Molecular formula
- C15H14O
- Molecular weight
- 210.27
Names & synonyms
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
Show more names
FEMA 2397Diphenylpropanone1,3-DIPHENYLACETONE / DIBENZYL KETONE-2-propanoneTwobenzyl ketone
EINECS 203-000-09Y07G5UDKQNSC-220312DTXSID50592441,3-DIPHENYL-2-PROPANONE [FHFI]1,3diphenylacetone1,3DiphenylpropanoneRefChem:414968
Database identifiers
- CAS
102-04-5- PubChem CID
- 7593
- DTXSID
DTXSID5059244- ChEMBL
CHEMBL4083314- ChEBI
CHEBI:174059- UNII
- 9Y07G5UDKQ
- EC Number
- 203-000-0
- Nikkaji
- J5.001F
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 187
Experimental & physicochemical properties
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
Physicochemical properties
- Melting point
- 32 · 32-34 °C(lit.)
- Boiling point
- 330 °C · 330 °C(lit.)
- Density
- 1.04 · 1.04
- refractive index
- 1.5725 · 1.5725 (estimate)
- FEMA
- 2397 · 2397 | 1,3-DIPHENYL-2-PROPANONE
- FLAVIS Number
- 7.086 · 07.086 | 1,3-Diphenylpropan-2-one
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Liquid or Crystalline Mass
- color
- Clear yellow
- Odor
- 10 % · at 10.00 % in dipropylene glycol. bitter almond benzaldehyde plastic seedy
- Odor Type
- powdery
- Water Solubility
- Slightly soluble in water.
- JECFA Number
- 832 · 832
- BRN
- 974767 · 974767
- Stability
- 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 DataBase Reference
- 102 · 102-04-5(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 1 · 1,3-DIPHENYL-2-PROPANONE
- FDA UNII
- 9 Y07G5UDKQ · 9Y07G5UDKQ
- NIST Chemistry Reference
- 2 · 2-Propanone, 1,3-diphenyl-(102-04-5)
- EPA Substance Registry System
- 2 · 2-Propanone, 1,3-diphenyl- (102-04-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 24 · 24/25-22
- WGK Germany
- 3 · 3
- RTECS
- 2030000 · EC2030000
- TSCA
- TSCA listed
- HS Code
- 29143990 · 29143990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
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.
Hazard information
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
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- EC2030000
- hs_code
- 29143990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25-22
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
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
Applications
Uses1,3-Diphenylacetone is used in the aldol condensation reaction with benzil (a dicarbonyl) and base to create tetraphenylcyclopentadienone.
Preparation methods
PreparationBy 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.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: 1,3-Diphenyl-2-propanone is an aromatic compound.
Related reactions
46 records
Linked notes
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