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7021-11-6 molecular structure
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4-(4-hydroxyphenyl)butanoic acid

ChemBase ID: 67257
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
C(=O)(CCCc1ccc(cc1)O)O
Canonical SMILES:
OC(=O)CCCc1ccc(cc1)O
InChI:
InChI=1S/C10H12O3/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7,11H,1-3H2,(H,12,13)
InChIKey:
WTDBNDAYNLGKGW-UHFFFAOYSA-N

Cite this record

CBID:67257 http://www.chembase.cn/molecule-67257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-hydroxyphenyl)butanoic acid
IUPAC Traditional name
4-(4-hydroxyphenyl)butanoic acid
Synonyms
4-(4-Hydroxyphenyl)butanoic acid
4-(4-Hydroxy-phenyl)-butyric acid
CAS Number
7021-11-6
MDL Number
MFCD00033287
PubChem SID
162032993
PubChem CID
279983

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.328468  H Acceptors
H Donor LogD (pH = 5.5) 0.9985798 
LogD (pH = 7.4) -0.7488888  Log P 2.196566 
Molar Refractivity 48.5485 cm3 Polarizability 18.81793 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
106 - 108°C expand Show data source
Hydrophobicity(logP)
1.615 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
95+% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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