ContaminantDB: 1-(4-isopropylphenyl)-3-phenyl-1,3-propanedione

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:51:27 UTC

Update Date

2026-03-26 20:32:29 UTC

Accession Number

CHEM043371

Identification

Common Name

1-(4-isopropylphenyl)-3-phenyl-1,3-propanedione

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Eusolex 8020	MeSH
Eusolex-8020	MeSH
4-Isopropyldibenzoylmethane	MeSH
Eusolex-8021	MeSH
Eusolex 8021	MeSH

Chemical Formula

C₁₈H₁₈O₂

Average Molecular Mass

266.340 g/mol

Monoisotopic Mass

266.131 g/mol

CAS Registry Number

63250-25-9

IUPAC Name

1-phenyl-3-[4-(propan-2-yl)phenyl]propane-1,3-dione

Traditional Name

1-(4-isopropylphenyl)-3-phenylpropane-1,3-dione

SMILES

CC(C)C1=CC=C(C=C1)C(=O)CC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H18O2/c1-13(2)14-8-10-16(11-9-14)18(20)12-17(19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3

InChI Key

LALVCWMSKLEQMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Retro-dihydrochalcones

Alternative Parents

Substituents

Retro-dihydrochalcone
Alkyl-phenylketone
Butyrophenone
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Phenylketone
Cumene
Phenylpropane
Benzoyl
Aryl alkyl ketone
Aryl ketone
1,3-diketone
1,3-dicarbonyl compound
Monocyclic benzene moiety
Benzenoid
Ketone
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0025 g/L	ALOGPS
logP	4.44	ALOGPS
logP	4.42	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	10.04	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.81 m³·mol⁻¹	ChemAxon
Polarizability	29.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-066s-0980000000-4d86ce426a2e5c26d86a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-0900000000-381393f69250dbc81586	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ktb-4900000000-71a9eaa7fbe7baff4fe7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0190000000-f83f6bb237208e6231a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1980000000-f8d86598d76bdb9c9714	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016r-4900000000-d87f6f12406b4f7cb949	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

91682

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-(4-isopropylphenyl)-3-phenyl-1,3-propanedione (CHEM043371)

Structure for CHEM043371: 1-(4-isopropylphenyl)-3-phenyl-1,3-propanedione