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159302-03-1 molecular structure
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2-[5-methyl-2-(propan-2-yl)phenoxy]propanoic acid

ChemBase ID: 25683
Molecular Formular: C13H18O3
Molecular Mass: 222.28022
Monoisotopic Mass: 222.12559444
SMILES and InChIs

SMILES:
c1(OC(C(=O)O)C)c(ccc(c1)C)C(C)C
Canonical SMILES:
OC(=O)C(Oc1cc(C)ccc1C(C)C)C
InChI:
InChI=1S/C13H18O3/c1-8(2)11-6-5-9(3)7-12(11)16-10(4)13(14)15/h5-8,10H,1-4H3,(H,14,15)
InChIKey:
MLHQFMJKIPOZEV-UHFFFAOYSA-N

Cite this record

CBID:25683 http://www.chembase.cn/molecule-25683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-methyl-2-(propan-2-yl)phenoxy]propanoic acid
IUPAC Traditional name
2-(2-isopropyl-5-methylphenoxy)propanoic acid
Synonyms
2-(2-Isopropyl-5-methylphenoxy)propanoic acid
2-[5-methyl-2-(propan-2-yl)phenoxy]propanoic acid
CAS Number
159302-03-1
MDL Number
MFCD03422230
PubChem SID
160988990
PubChem CID
3867163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3867163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1780095  H Acceptors
H Donor LogD (pH = 5.5) 2.2812333 
LogD (pH = 7.4) 0.57245445  Log P 3.6207526 
Molar Refractivity 62.3317 cm3 Polarizability 24.250814 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
61 - 63°C expand Show data source
Hydrophobicity(logP)
3.405 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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