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3585-52-2 molecular structure
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2-(4-ethylphenyl)propanoic acid

ChemBase ID: 168595
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(C(=O)O)C)CC
Canonical SMILES:
CCc1ccc(cc1)C(C(=O)O)C
InChI:
InChI=1S/C11H14O2/c1-3-9-4-6-10(7-5-9)8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
InChIKey:
VGMCZELQCNPMQV-UHFFFAOYSA-N

Cite this record

CBID:168595 http://www.chembase.cn/molecule-168595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-ethylphenyl)propanoic acid
IUPAC Traditional name
2-(4-ethylphenyl)propanoic acid
Synonyms
4-Ethyl-α-methylbenzeneacetic Acid
2-(4-Ethylphenyl)propionic Acid
2-(p-Ethylphenyl)propionic Acid
p-Ethylhydratropic Acid
2-(4-ethylphenyl)propanoic acid
CAS Number
3585-52-2
MDL Number
MFCD08275594
PubChem SID
162262727
PubChem CID
527816

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 527816 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7581596  H Acceptors
H Donor LogD (pH = 5.5) 2.2985141 
LogD (pH = 7.4) 0.5220386  Log P 3.1119704 
Molar Refractivity 51.5823 cm3 Polarizability 19.962616 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.751 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E918820 external link
p-Ethylhydratropic Acid is a phenylacetic acid with potential antiinflammatory activities. p-Ethylhydratropic Acid is an impurity of Ibuprofen (I140000).

REFERENCES

REFERENCES

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  • • Kuchar, M. et al.: Eur. J. Med. Chem., 13, 363 (1978)
  • • Sonawane, H, et al.: Tetrahedron, 50, 1243 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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