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16282-16-9 molecular structure
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1,2-diphenylbutan-1-one

ChemBase ID: 137491
Molecular Formular: C16H16O
Molecular Mass: 224.29764
Monoisotopic Mass: 224.12011513
SMILES and InChIs

SMILES:
CCC(c1ccccc1)C(=O)c1ccccc1
Canonical SMILES:
CCC(C(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C16H16O/c1-2-15(13-9-5-3-6-10-13)16(17)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKey:
UHKJKVIZTFFFSB-UHFFFAOYSA-N

Cite this record

CBID:137491 http://www.chembase.cn/molecule-137491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-diphenylbutan-1-one
IUPAC Traditional name
1,2-diphenylbutan-1-one
Synonyms
1,2-Diphenyl-1-butanone
2-Phenylbutyrophenone
1,2-Diphenylbutan-1-one
1,2-二苯基-1-丁酮
二苯丁酮
CAS Number
16282-16-9
MDL Number
MFCD00010344
PubChem SID
162231753
PubChem CID
297636

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 297636 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.976984  H Acceptors
H Donor LogD (pH = 5.5) 4.352788 
LogD (pH = 7.4) 4.352788  Log P 4.352788 
Molar Refractivity 70.3582 cm3 Polarizability 27.400545 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55-57°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
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
99% expand Show data source
Empirical Formula (Hill Notation)
C16H16O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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