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122-94-1 molecular structure
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4-butoxyphenol

ChemBase ID: 145959
Molecular Formular: C10H14O2
Molecular Mass: 166.21696
Monoisotopic Mass: 166.09937969
SMILES and InChIs

SMILES:
CCCCOc1ccc(cc1)O
Canonical SMILES:
CCCCOc1ccc(cc1)O
InChI:
InChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3
InChIKey:
MBGGFXOXUIDRJD-UHFFFAOYSA-N

Cite this record

CBID:145959 http://www.chembase.cn/molecule-145959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-butoxyphenol
IUPAC Traditional name
4-butoxyphenol
Synonyms
p-Butoxyphenol
4-n-Butoxyphenol
Hydroquinone Butyl Ether
Hydroquinone Monobutyl Ether
NSC 60292
4-Butoxyphenol
4-Butoxyphenol
Hydroquinone mono-n-butyl ether
4-n-Butoxyphenol
4-丁氧基苯酚
4-正丁氧基苯酚
CAS Number
122-94-1
EC Number
204-583-4
MDL Number
MFCD00002336
PubChem SID
24892093
162240159
PubChem CID
31233

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.929979  H Acceptors
H Donor LogD (pH = 5.5) 2.8358922 
LogD (pH = 7.4) 2.8346353  Log P 2.8359082 
Molar Refractivity 48.3757 cm3 Polarizability 18.97296 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63-66°C expand Show data source
65-66 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
2% hydroquinone expand Show data source
Linear Formula
CH3(CH2)3OC6H4OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - B87806 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - B690590 external link
Pramoxine impurity. Phenol derivatives induced tumor cell apoptosis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Li, B., et al.: J. Biochem., 138, 679 (2005)
  • • Peltason, L., et al.: J. Med. Chem., 50, 5571 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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