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7469-83-2 molecular structure
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1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid

ChemBase ID: 34699
Molecular Formular: C14H18O3
Molecular Mass: 234.29092
Monoisotopic Mass: 234.12559444
SMILES and InChIs

SMILES:
C1(C(=O)O)(c2ccc(cc2)OC)CCCCC1
Canonical SMILES:
COc1ccc(cc1)C1(CCCCC1)C(=O)O
InChI:
InChI=1S/C14H18O3/c1-17-12-7-5-11(6-8-12)14(13(15)16)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)
InChIKey:
JKJAJSWMKTWWJS-UHFFFAOYSA-N

Cite this record

CBID:34699 http://www.chembase.cn/molecule-34699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
IUPAC Traditional name
1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
Synonyms
1-(4-Methoxyphenyl)cyclohexanecarboxylic acid
1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CAS Number
7469-83-2
MDL Number
MFCD00001462
PubChem SID
160998006
PubChem CID
81979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.290194  H Acceptors
H Donor LogD (pH = 5.5) 2.1885762 
LogD (pH = 7.4) 0.4521923  Log P 3.4223034 
Molar Refractivity 64.9051 cm3 Polarizability 25.514652 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
176 - 178°C expand Show data source
Hydrophobicity(logP)
3.354 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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