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6263-83-8 molecular structure
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1,5-diphenylpentane-1,5-dione

ChemBase ID: 147688
Molecular Formular: C17H16O2
Molecular Mass: 252.30774
Monoisotopic Mass: 252.11502975
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)CCCC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)CCCC(=O)c1ccccc1
InChI:
InChI=1S/C17H16O2/c18-16(14-8-3-1-4-9-14)12-7-13-17(19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKey:
YOLLTWVIOASMFW-UHFFFAOYSA-N

Cite this record

CBID:147688 http://www.chembase.cn/molecule-147688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-diphenylpentane-1,5-dione
IUPAC Traditional name
1,5-diphenylpentane-1,5-dione
Synonyms
1,5-Diphenyl-1,5-pentanedione
1,3-Dibenzoylpropane
1,5-二苯基-1,5-戊二酮
1,3-二苯甲酰基丙烷
CAS Number
6263-83-8
MDL Number
MFCD00051401
PubChem SID
162241875
24862289
PubChem CID
80432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
362069 external link Add to cart Please log in.
Data Source Data ID
PubChem 80432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.563782  H Acceptors
H Donor LogD (pH = 5.5) 3.5545638 
LogD (pH = 7.4) 3.5545638  Log P 3.5545638 
Molar Refractivity 75.7722 cm3 Polarizability 29.253725 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66-68 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
C6H5CO(CH2)3COC6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 362069 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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