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2234-14-2 molecular structure
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1-[2,4,6-tris(propan-2-yl)phenyl]ethan-1-one

ChemBase ID: 295295
Molecular Formular: C17H26O
Molecular Mass: 246.38774
Monoisotopic Mass: 246.19836545
SMILES and InChIs

SMILES:
CC(C)c1cc(c(c(c1)C(C)C)C(=O)C)C(C)C
Canonical SMILES:
CC(c1cc(cc(c1C(=O)C)C(C)C)C(C)C)C
InChI:
InChI=1S/C17H26O/c1-10(2)14-8-15(11(3)4)17(13(7)18)16(9-14)12(5)6/h8-12H,1-7H3
InChIKey:
SGRDDUKVLKWIBZ-UHFFFAOYSA-N

Cite this record

CBID:295295 http://www.chembase.cn/molecule-295295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2,4,6-tris(propan-2-yl)phenyl]ethan-1-one
IUPAC Traditional name
1-(2,4,6-triisopropylphenyl)ethanone
Synonyms
2',4',6'-Triisopropylacetophenone
2',4',6'-三异丙基苯乙酮
CAS Number
2234-14-2
EC Number
218-779-2
MDL Number
MFCD00015032
Beilstein Number
2051003
PubChem SID
180680826
PubChem CID
75224

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 75224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.329027  H Acceptors
H Donor LogD (pH = 5.5) 5.2659206 
LogD (pH = 7.4) 5.2659206  Log P 5.2659206 
Molar Refractivity 79.0332 cm3 Polarizability 30.446585 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85-88°C expand Show data source
TSCA Listed
expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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