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MFCD05149240 molecular structure
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1,4-diphenylbutan-2-one

ChemBase ID: 270675
Molecular Formular: C16H16O
Molecular Mass: 224.29764
Monoisotopic Mass: 224.12011513
SMILES and InChIs

SMILES:
C(=O)(Cc1ccccc1)CCc1ccccc1
Canonical SMILES:
O=C(Cc1ccccc1)CCc1ccccc1
InChI:
InChI=1S/C16H16O/c17-16(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKey:
PFJFIFJKDPIALO-UHFFFAOYSA-N

Cite this record

CBID:270675 http://www.chembase.cn/molecule-270675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diphenylbutan-2-one
IUPAC Traditional name
1,4-diphenylbutan-2-one
Synonyms
1,4-diphenylbutan-2-one
MDL Number
MFCD05149240
PubChem SID
164326585
PubChem CID
562082

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69718 external link Add to cart Please log in.
Data Source Data ID
PubChem 562082 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.690788  H Acceptors
H Donor LogD (pH = 5.5) 4.219528 
LogD (pH = 7.4) 4.219528  Log P 4.219528 
Molar Refractivity 70.2396 cm3 Polarizability 27.422575 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
41 - 43°C expand Show data source
Hydrophobicity(logP)
3.527 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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