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5586-92-5 molecular structure
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1-[4-(benzyloxy)phenyl]propan-2-one

ChemBase ID: 90421
Molecular Formular: C16H16O2
Molecular Mass: 240.29704
Monoisotopic Mass: 240.11502975
SMILES and InChIs

SMILES:
O=C(Cc1ccc(cc1)OCc1ccccc1)C
Canonical SMILES:
CC(=O)Cc1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C16H16O2/c1-13(17)11-14-7-9-16(10-8-14)18-12-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKey:
NNFOTEQKNPUXGR-UHFFFAOYSA-N

Cite this record

CBID:90421 http://www.chembase.cn/molecule-90421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(benzyloxy)phenyl]propan-2-one
IUPAC Traditional name
1-[4-(benzyloxy)phenyl]propan-2-one
Synonyms
1-(4-Benzyloxyphenyl)propan-2-one
4-Benzyloxyphenylacetone
CAS Number
5586-92-5
PubChem SID
162077231
PubChem CID
561253

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR60054 external link Add to cart Please log in.
Data Source Data ID
PubChem 561253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.806113  H Acceptors
H Donor LogD (pH = 5.5) 3.5074215 
LogD (pH = 7.4) 3.5074215  Log P 3.5074215 
Molar Refractivity 71.9925 cm3 Polarizability 28.051125 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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