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86921-82-6 molecular structure
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3-(4-methylphenyl)cyclopentan-1-one

ChemBase ID: 810742
Molecular Formular: C12H14O
Molecular Mass: 174.23896
Monoisotopic Mass: 174.10446507
SMILES and InChIs

SMILES:
C1(=O)CC(CC1)c1ccc(cc1)C
Canonical SMILES:
O=C1CCC(C1)c1ccc(cc1)C
InChI:
InChI=1S/C12H14O/c1-9-2-4-10(5-3-9)11-6-7-12(13)8-11/h2-5,11H,6-8H2,1H3
InChIKey:
FVEIGRRGQJZYTD-UHFFFAOYSA-N

Cite this record

CBID:810742 http://www.chembase.cn/molecule-810742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylphenyl)cyclopentan-1-one
IUPAC Traditional name
3-(4-methylphenyl)cyclopentan-1-one
Synonyms
3-(4-METHYLPHENYL)CYCLOPENTANONE
CAS Number
86921-82-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29553 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29553 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.964836  H Acceptors
H Donor LogD (pH = 5.5) 2.97787 
LogD (pH = 7.4) 2.97787  Log P 2.97787 
Molar Refractivity 53.3312 cm3 Polarizability 20.658716 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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