It is a diarylketone derivative. It has topologically pseudogenerate Π-LUMO′s (lowest unoccupied molecular orbital). Its synthesis from benzene has been reported. Crystal structure studies suggest that its crystals are orthorhombic and exhibit space goup Pbca.
It is suitable reagent used in the synthesis of 1,3-bis(1-phenylvinyl)benzene (MDDPE).It may be used in the synthesis of polyanionic spin-quintet molecular clusters and ground state undecet hydrocarbon with 10 parallel spins.

Specifications

Synonyms

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid	488185400
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488185400
Canonical Smiles	C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)C(=O)C3=CC=CC=C3
IUPAC Name	(3-benzoylphenyl)-phenylmethanone
InChIKey	MJQHDSIEDGPFAM-UHFFFAOYSA-N
INCHI	1S/C20H14O2/c21-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)20(22)16-10-5-2-6-11-16/h1-14H
Isomeric SMILES	C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)C(=O)C3=CC=CC=C3
WGK Germany	3
Molecular Weight	286.32
Reaxy-Rn	1973337
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1973337&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

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📊 Datasheet

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🔬 Specification Sheet

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Diarylheptanoids
    - Subclass Linear diarylheptanoids

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Diarylheptanoids
Subclass	Linear diarylheptanoids
Intermediate Tree Nodes	Not available
Direct Parent	Linear diarylheptanoids
Alternative Parents	Benzophenones Diphenylmethanes Aryl-phenylketones Benzoyl derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Linear 1,7-diphenylheptane skeleton - Benzophenone - Aryl-phenylketone - Diphenylmethane - Aryl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATM Tchem Serine-protein kinase ATM (4198 Activities)

Discover Target: ATM

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Lot Number	Certificate Type	Date	Item
L2201078	Certificate of Analysis	Jun 09, 2026	D136586
F1617084	Certificate of Analysis	Jul 09, 2025	D136586
D23061315	Certificate of Analysis	Jan 25, 2022	D136586

Molecular Weight	286.300 g/mol
XLogP3	4.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	286.099 Da
Monoisotopic Mass	286.099 Da
Topological Polar Surface Area	34.100 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	353.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

1,3-Dibenzoylbenzene - ≥98% , CAS No.3770-82-9

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Quality documents

Literature proof

Overview

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

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