135283
4-sec-Butylphenol
96%
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About This Item
Linear Formula:
C2H5CH(CH3)C6H4OH
CAS Number:
Molecular Weight:
150.22
UNSPSC Code:
12352100
PubChem Substance ID:
EC Number:
202-781-5
MDL number:
Assay:
96%
Form:
solid
InChI key
ZUTYZAFDFLLILI-UHFFFAOYSA-N
InChI
1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3
SMILES string
CCC(C)c1ccc(O)cc1
assay
96%
form
solid
bp
135-136 °C/25 mmHg (lit.)
mp
46-59 °C (lit.)
Gene Information
rat ... Ar(24208)
Application
4-sec-Butylphenol was used in biotransformation of 4-sec-Butylphenol by hydrocarbon utilizing bacteria Mycobacterium neoaurum and Nocardia cyriacigeorgica.
Biochem/physiol Actions
4-sec-Butylphenol has estrogenic properties. It induces the CYP102 (Cytochrome P450BM-3) in Bacillus megaterium.
signalword
Danger
hcodes
Hazard Classifications
Aquatic Acute 1 - Skin Corr. 1B
Storage Class
8A - Combustible corrosive hazardous materials
wgk
WGK 2
flash_point_f
240.8 °F - closed cup
flash_point_c
116 °C - closed cup
ppe
Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Regulatory Information
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Veronika Hahn et al.
Applied microbiology and biotechnology, 97(18), 8329-8339 (2013-08-06)
The environmental pollutant 4-sec-butylphenol (4-sec-BP) which possesses estrogenic properties was transformed by the aerobic Gram-positive bacteria Mycobacterium neoaurum and Nocardia cyriacigeorgica into three main products (P1-P3) which were isolated and structurally characterized in detail. Two of them were products of
N E Hopkins et al.
Biochemical and biophysical research communications, 244(3), 868-872 (1998-04-16)
CYP102 (Cytochrome P450BM-3) is induced in Bacillus megaterium by barbiturates, peroxisome proliferators, and nonsteroidal anti-inflammatory drugs. We now describe the induction of CYP102 in B. megaterium by 17 beta-estradiol and by 4-sec-butylphenol. These estrogens interact with the repressor protein Bm3R1
Gabino Bolívar-Subirats et al.
Environmental science and pollution research international, 27(33), 41314-41325 (2020-07-18)
The aim of this study was to develop a high-performance liquid chromatography-tandem mass spectrometry (HPLC-MS/MS)-based method for the multiresidue analysis of 21 plastic additives in river water. Analysed compounds included phthalates, benzophenone, bisphenol A and long- and short-chain alkylphenols (APs)
Markus A Lill et al.
Journal of medicinal chemistry, 48(18), 5666-5674 (2005-09-02)
We investigated the influence of induced fit of the androgen receptor binding pocket on free energies of ligand binding. On the basis of a novel alignment procedure using flexible docking, molecular dynamics simulations, and linear-interaction energy analysis, we simulated the
Alfonso Pérez-Garrido et al.
Bioorganic & medicinal chemistry, 17(2), 896-904 (2008-12-06)
This paper reports a QSAR study for predicting the complexation of a large and heterogeneous variety of substances (233 organic compounds) with beta-cyclodextrins (beta-CDs). Several different theoretical molecular descriptors, calculated solely from the molecular structure of the compounds under investigation
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