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27465-52-7 molecular structure
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1-[4-(propan-2-yl)phenyl]propan-1-one

ChemBase ID: 27474
Molecular Formular: C12H16O
Molecular Mass: 176.25484
Monoisotopic Mass: 176.12011513
SMILES and InChIs

SMILES:
c1(C(=O)CC)ccc(cc1)C(C)C
Canonical SMILES:
CCC(=O)c1ccc(cc1)C(C)C
InChI:
InChI=1S/C12H16O/c1-4-12(13)11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3
InChIKey:
HUQTUHKXMAKTEH-UHFFFAOYSA-N

Cite this record

CBID:27474 http://www.chembase.cn/molecule-27474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(propan-2-yl)phenyl]propan-1-one
IUPAC Traditional name
1-(4-isopropylphenyl)propan-1-one
Synonyms
1-(4-Isopropylphenyl)propan-1-one
CAS Number
27465-52-7
MDL Number
MFCD01095865
PubChem SID
160990781
PubChem CID
3773435

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3773435 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.803078  H Acceptors
H Donor LogD (pH = 5.5) 3.4764383 
LogD (pH = 7.4) 3.4764383  Log P 3.4764383 
Molar Refractivity 55.2785 cm3 Polarizability 21.376028 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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