CAS 1139-46-4 | 1,2-Benzenediol, 4-(1,1,3,3-tetramethylbutyl)- | CAS Number 1139-46-4

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1139-46-4 | 1,2-Benzenediol, 4-(1,1,3,3-tetramethylbutyl)-

CAS No: 1139-46-4 Catalog No: AG000A1A MDL No:

Product Description

Catalog Number:

AG000A1A

Chemical Name:

1,2-Benzenediol, 4-(1,1,3,3-tetramethylbutyl)-

CAS Number:

1139-46-4

Molecular Formula:

C14H22O2

Molecular Weight:

222.3233

IUPAC Name:

4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol

InChI:

InChI=1S/C14H22O2/c1-13(2,3)9-14(4,5)10-6-7-11(15)12(16)8-10/h6-8,15-16H,9H2,1-5H3

InChI Key:

BOTKTAZUSYVSFF-UHFFFAOYSA-N

SMILES:

Oc1ccc(cc1O)C(CC(C)(C)C)(C)C

EC Number:

214-520-2

NSC Number:

163999

Properties

Complexity:

227

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

222.162g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

222.328g/mol

Monoisotopic Mass:

222.162g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

40.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.4

Literature

Title	Journal
In silico identification of anthropogenic chemicals as ligands of zebrafish sex hormone binding globulin.	Toxicology and applied pharmacology 20090101
Transformation of 4-tert-octylphenol by UV irradiation and by an H2O2/UV process in aqueous solution.	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 20030901