4-Octylphenol - CAS 1806-26-4
Catalog: |
BB013730 |
Product Name: |
4-Octylphenol |
CAS: |
1806-26-4 |
Synonyms: |
4-octylphenol |
IUPAC Name: | 4-octylphenol |
Description: | 4-Octylphenol (CAS# 1806-26-4) is a contaminant of emerging concern (CECs). |
Molecular Weight: | 206.32 |
Molecular Formula: | C14H22O |
Canonical SMILES: | CCCCCCCCC1=CC=C(C=C1)O |
InChI: | InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 |
InChI Key: | NTDQQZYCCIDJRK-UHFFFAOYSA-N |
Boiling Point: | 150 °C |
Melting Point: | 41 °C |
Flash Point: | 113 °C |
Purity: | 95 % |
Density: | 0.961 g/mL at 25°C(lit.) |
Solubility: | Solubility in water: none |
Appearance: | White to off-white solid |
Decomposition: | Heat is said to decompose /octyl phenols..With the release of dangerous fumes of phenol. /octyl phenols/ |
MDL: | MFCD00036134 |
LogP: | 4.29520 |
Vapor Pressure: | 0.000098 [mmHg] |
GHS Hazard Statement: | H314 (91.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
33352258 | 20210301 | In vitro screening for chemical inhibition of the iodide recycling enzyme, iodotyrosine deiodinase | Toxicology in vitro : an international journal published in association with BIBRA |
28927721 | 20180201 | Agonistic effects of diverse xenobiotics on the constitutive androstane receptor as detected in a recombinant yeast-cell assay | Toxicology in vitro : an international journal published in association with BIBRA |
29199129 | 20180101 | Evaluating estrogenic and anti-estrogenic effect of endocrine disrupting chemicals (EDCs) by zebrafish (Danio rerio) embryo-based vitellogenin 1 (vtg1) mRNA expression | Comparative biochemistry and physiology. Toxicology & pharmacology : CBP |
25349334 | 20150201 | Human sex hormone-binding globulin binding affinities of 125 structurally diverse chemicals and comparison with their binding to androgen receptor, estrogen receptor, and α-fetoprotein | Toxicological sciences : an official journal of the Society of Toxicology |
24308608 | 20140121 | Effects of 4-nonylphenol and bisphenol A on stimulation of cell growth via disruption of the transforming growth factor-β signaling pathway in ovarian cancer models | Chemical research in toxicology |
Complexity: | 136 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 206.167065321 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 206.167065321 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 20.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 5.3 |
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