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26543-97-5 | Phenol, 4-isononyl-
CAS No: 26543-97-5 Catalog No: AG002TNA MDL No:
Product Description
Catalog Number:
AG002TNA
Chemical Name:
Phenol, 4-isononyl-
CAS Number:
26543-97-5
Molecular Formula:
C15H24O
Molecular Weight:
220.3505
IUPAC Name:
4-(7-methyloctyl)phenol
InChI:
InChI=1S/C15H24O/c1-13(2)7-5-3-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3
InChI Key:
JSFITYFUKSFPBZ-UHFFFAOYSA-N
SMILES:
CC(CCCCCCc1ccc(cc1)O)C
EC Number:
247-770-6
UNII:
JRW3Q994VG
NSC Number:
362474
Properties
Complexity:
157
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.183g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.356g/mol
Monoisotopic Mass:
220.183g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
Literature
| Title | Journal |
|---|---|
| Discovery of novel SERCA inhibitors by virtual screening of a large compound library. | European journal of medicinal chemistry 20110501 |
| Structure-based virtual screening for novel inhibitors of the sarco/endoplasmic reticulum calcium ATPase and their experimental evaluation. | Bioorganic & medicinal chemistry 20090201 |
| Ozone oxidation of oestrogenic active substances in wastewater and drinking water. | Water science and technology : a journal of the International Association on Water Pollution Research 20080101 |
| Identification of isomeric 4-nonylphenol structures by gas chromatography-tandem mass spectrometry combined with cluster analysis. | Journal of chromatography. A 20060113 |
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