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37592-72-6 molecular structure
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1-(4-hexylphenyl)ethan-1-one

ChemBase ID: 72145
Molecular Formular: C14H20O
Molecular Mass: 204.308
Monoisotopic Mass: 204.15141526
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCCCCC)C(=O)C
Canonical SMILES:
CCCCCCc1ccc(cc1)C(=O)C
InChI:
InChI=1S/C14H20O/c1-3-4-5-6-7-13-8-10-14(11-9-13)12(2)15/h8-11H,3-7H2,1-2H3
InChIKey:
WWBVHJKFJZBRSO-UHFFFAOYSA-N

Cite this record

CBID:72145 http://www.chembase.cn/molecule-72145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-hexylphenyl)ethan-1-one
IUPAC Traditional name
1-(4-hexylphenyl)ethanone
Synonyms
1-(4-Hexylphenyl)ethanone
1-(4-hexylphenyl)ethan-1-one
4'-n-Hexylacetophenone
4-正己基苯乙酮
CAS Number
37592-72-6
MDL Number
MFCD00043677
Beilstein Number
1942064
PubChem SID
162037298
PubChem CID
123462

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.22407  H Acceptors
H Donor LogD (pH = 5.5) 4.267158 
LogD (pH = 7.4) 4.267158  Log P 4.267158 
Molar Refractivity 64.507 cm3 Polarizability 25.069935 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
132-135°C/2mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Density
0.942 expand Show data source
Refractive Index
1.5140 expand Show data source
Hydrophobicity(logP)
4.725 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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