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96187-76-7 molecular structure
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1-[4-(butan-2-yl)phenyl]propan-1-one

ChemBase ID: 27477
Molecular Formular: C13H18O
Molecular Mass: 190.28142
Monoisotopic Mass: 190.1357652
SMILES and InChIs

SMILES:
c1(C(=O)CC)ccc(cc1)C(CC)C
Canonical SMILES:
CCC(c1ccc(cc1)C(=O)CC)C
InChI:
InChI=1S/C13H18O/c1-4-10(3)11-6-8-12(9-7-11)13(14)5-2/h6-10H,4-5H2,1-3H3
InChIKey:
VWABVQRCRFXTAT-UHFFFAOYSA-N

Cite this record

CBID:27477 http://www.chembase.cn/molecule-27477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(butan-2-yl)phenyl]propan-1-one
IUPAC Traditional name
1-[4-(sec-butyl)phenyl]propan-1-one
Synonyms
1-(4-sec-Butylphenyl)propan-1-one
CAS Number
96187-76-7
MDL Number
MFCD01993685
PubChem SID
160990784
PubChem CID
3773436

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3773436 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.799253  H Acceptors
H Donor LogD (pH = 5.5) 3.921007 
LogD (pH = 7.4) 3.921007  Log P 3.921007 
Molar Refractivity 59.8795 cm3 Polarizability 23.222351 Å3
Polar Surface Area 17.07 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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