4-(1-Ethyl-1-methylhexyl)phenol - CAS 52427-13-1
Catalog: |
BB027822 |
Product Name: |
4-(1-Ethyl-1-methylhexyl)phenol |
CAS: |
52427-13-1 |
Synonyms: |
4-(3-methyloctan-3-yl)phenol |
IUPAC Name: | 4-(3-methyloctan-3-yl)phenol |
Description: | 4-(1-Ethyl-1-methylhexyl)phenol (CAS# 52427-13-1 ) is a useful research chemical. |
Molecular Weight: | 220.35 |
Molecular Formula: | C15H24O |
Canonical SMILES: | CCCCCC(C)(CC)C1=CC=C(C=C1)O |
InChI: | InChI=1S/C15H24O/c1-4-6-7-12-15(3,5-2)13-8-10-14(16)11-9-13/h8-11,16H,4-7,12H2,1-3H3 |
InChI Key: | QQKQQJZGUCFUPP-UHFFFAOYSA-N |
LogP: | 4.64020 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P201, P202, P260, P264, P270, P273, P280, P281, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P308+P313, P310, P321, P330, P363, P391, P405, and P501 |
Signal Word: | Danger |
PMID | Publication Date | Title | Journal |
27086933 | 20170201 | Downregulation of steroid hormone receptor expression and activation of cell signal transduction pathways induced by a chiral nonylphenol isomer in mouse sertoli TM4 cells | Environmental toxicology |
22504436 | 20120701 | Two identical nonylphenol monooxygenase genes linked to IS6100 and some putative insertion sequence elements in Sphingomonas sp. NP5 | Microbiology (Reading, England) |
18439648 | 20080801 | Syntheses and estrogenic activity of 4-nonylphenol isomers | Chemosphere |
17997468 | 20080201 | Estrogen equivalent concentration of 13 branched para-nonylphenols in three technical mixtures by isomer-specific determination using their synthetic standards in SIM mode with GC-MS and two new diasteromeric isomers | Chemosphere |
16083769 | 20050901 | Synthesis of branched para-nonylphenol isomers: occurrence and quantification in two commercial mixtures | Chemosphere |
Complexity: | 182 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 220.182715385 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 220.182715385 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 20.2 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 5.9 |
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