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10541-56-7 molecular structure
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1-(4-octylphenyl)ethan-1-one

ChemBase ID: 295303
Molecular Formular: C16H24O
Molecular Mass: 232.36116
Monoisotopic Mass: 232.18271539
SMILES and InChIs

SMILES:
CCCCCCCCc1ccc(cc1)C(=O)C
Canonical SMILES:
CCCCCCCCc1ccc(cc1)C(=O)C
InChI:
InChI=1S/C16H24O/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)14(2)17/h10-13H,3-9H2,1-2H3
InChIKey:
GARQDIVXKVBJFP-UHFFFAOYSA-N

Cite this record

CBID:295303 http://www.chembase.cn/molecule-295303.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-octylphenyl)ethan-1-one
IUPAC Traditional name
1-(4-octylphenyl)ethanone
Synonyms
4'-n-Octylacetophenone
4'-正辛基苯乙酮
CAS Number
10541-56-7
MDL Number
MFCD00043682
PubChem SID
180680834
PubChem CID
66344

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 66344 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.22407  H Acceptors
H Donor LogD (pH = 5.5) 5.1562953 
LogD (pH = 7.4) 5.1562953  Log P 5.1562953 
Molar Refractivity 73.709 cm3 Polarizability 28.763256 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)
Boiling Point
152-153°C/1mm 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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