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58621-54-8 molecular structure
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1-[3-(prop-2-en-1-yloxy)phenyl]ethan-1-one

ChemBase ID: 27488
Molecular Formular: C11H12O2
Molecular Mass: 176.21178
Monoisotopic Mass: 176.08372962
SMILES and InChIs

SMILES:
c1(C(=O)C)cc(OCC=C)ccc1
Canonical SMILES:
C=CCOc1cccc(c1)C(=O)C
InChI:
InChI=1S/C11H12O2/c1-3-7-13-11-6-4-5-10(8-11)9(2)12/h3-6,8H,1,7H2,2H3
InChIKey:
ZRQBATDEVGIBAS-UHFFFAOYSA-N

Cite this record

CBID:27488 http://www.chembase.cn/molecule-27488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(prop-2-en-1-yloxy)phenyl]ethan-1-one
IUPAC Traditional name
1-[3-(prop-2-en-1-yloxy)phenyl]ethanone
Synonyms
1-[3-(Allyloxy)phenyl]ethanone
CAS Number
58621-54-8
MDL Number
MFCD03900437
PubChem SID
160990795
PubChem CID
257958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 257958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.951796  H Acceptors
H Donor LogD (pH = 5.5) 2.104472 
LogD (pH = 7.4) 2.104472  Log P 2.104472 
Molar Refractivity 52.0867 cm3 Polarizability 20.023575 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
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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