1,3-Diphenyl-2-propanone
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Basic information
- CAS
102-04-5- 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 propertiesFilling in
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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
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
Related reactions
46 records
Compound notes
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