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57344-86-2 molecular structure
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(3S)-3-phenylcyclohexan-1-one

ChemBase ID: 797804
Molecular Formular: C12H14O
Molecular Mass: 174.23896
Monoisotopic Mass: 174.10446507
SMILES and InChIs

SMILES:
C1(=O)C[C@H](CCC1)c1ccccc1
Canonical SMILES:
O=C1CCC[C@@H](C1)c1ccccc1
InChI:
InChI=1S/C12H14O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2/t11-/m0/s1
InChIKey:
CJAUDSQXFVZPTO-NSHDSACASA-N

Cite this record

CBID:797804 http://www.chembase.cn/molecule-797804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-phenylcyclohexan-1-one
IUPAC Traditional name
(3S)-3-phenylcyclohexan-1-one
Synonyms
(S)-3-Phenyl-cyclohexanone
CAS Number
57344-86-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9800 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9800 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 2.9090173  LogD (pH = 7.4) 2.9090173 
Log P 2.9090173  Molar Refractivity 52.891 cm3
Polarizability 20.738646 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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