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52249-86-2 molecular structure
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1-[2-(benzyloxy)-4-methoxyphenyl]ethan-1-one

ChemBase ID: 101036
Molecular Formular: C16H16O3
Molecular Mass: 256.29644
Monoisotopic Mass: 256.10994437
SMILES and InChIs

SMILES:
c1(c(cc(cc1)OC)OCc1ccccc1)C(=O)C
Canonical SMILES:
COc1ccc(c(c1)OCc1ccccc1)C(=O)C
InChI:
InChI=1S/C16H16O3/c1-12(17)15-9-8-14(18-2)10-16(15)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKey:
WGYPDEBVTGVYAB-UHFFFAOYSA-N

Cite this record

CBID:101036 http://www.chembase.cn/molecule-101036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(benzyloxy)-4-methoxyphenyl]ethan-1-one
IUPAC Traditional name
1-[2-(benzyloxy)-4-methoxyphenyl]ethanone
Synonyms
1-[2-(benzyloxy)-4-methoxyphenyl]ethan-1-one
CAS Number
52249-86-2
MDL Number
MFCD00100517
PubChem SID
162087013
PubChem CID
2801543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2801543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.801188  H Acceptors
H Donor LogD (pH = 5.5) 2.940024 
LogD (pH = 7.4) 2.940024  Log P 2.940024 
Molar Refractivity 73.9998 cm3 Polarizability 28.69002 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
59 - 61°C expand Show data source
Hydrophobicity(logP)
3.597 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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