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4074-51-5 molecular structure
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1-[4-(propan-2-yloxy)phenyl]ethan-1-one

ChemBase ID: 27452
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
C(=O)(c1ccc(OC(C)C)cc1)C
Canonical SMILES:
CC(Oc1ccc(cc1)C(=O)C)C
InChI:
InChI=1S/C11H14O2/c1-8(2)13-11-6-4-10(5-7-11)9(3)12/h4-8H,1-3H3
InChIKey:
YTKFPAFKJWBAFG-UHFFFAOYSA-N

Cite this record

CBID:27452 http://www.chembase.cn/molecule-27452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(propan-2-yloxy)phenyl]ethan-1-one
IUPAC Traditional name
1-(4-isopropoxyphenyl)ethanone
Synonyms
1-(4-Isopropoxyphenyl)ethanone
1-[4-(propan-2-yloxy)phenyl]ethan-1-one
CAS Number
4074-51-5
MDL Number
MFCD02254121
PubChem SID
160990759
PubChem CID
734008

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 734008 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.273218  H Acceptors
H Donor LogD (pH = 5.5) 2.146605 
LogD (pH = 7.4) 2.146605  Log P 2.146605 
Molar Refractivity 52.0914 cm3 Polarizability 20.262037 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.639 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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