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27462-91-5 molecular structure
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5-(3-methoxyphenyl)cyclohexane-1,3-dione

ChemBase ID: 59518
Molecular Formular: C13H14O3
Molecular Mass: 218.24846
Monoisotopic Mass: 218.09429431
SMILES and InChIs

SMILES:
c1(cccc(c1)C1CC(=O)CC(=O)C1)OC
Canonical SMILES:
COc1cccc(c1)C1CC(=O)CC(=O)C1
InChI:
InChI=1S/C13H14O3/c1-16-13-4-2-3-9(7-13)10-5-11(14)8-12(15)6-10/h2-4,7,10H,5-6,8H2,1H3
InChIKey:
AQUXWSRUHWNKNU-UHFFFAOYSA-N

Cite this record

CBID:59518 http://www.chembase.cn/molecule-59518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-methoxyphenyl)cyclohexane-1,3-dione
IUPAC Traditional name
5-(3-methoxyphenyl)cyclohexane-1,3-dione
Synonyms
5-(3-Methoxyphenyl)cyclohexane-1,3-dione
CAS Number
27462-91-5
MDL Number
MFCD06660538
MFCD20502486
PubChem SID
162064281
PubChem CID
4962136

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4962136 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.729922  H Acceptors
H Donor LogD (pH = 5.5) 2.0838072 
LogD (pH = 7.4) 2.0642197  Log P 2.0840628 
Molar Refractivity 60.0474 cm3 Polarizability 23.311779 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
131 - 133°C expand Show data source
Hydrophobicity(logP)
1.031 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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