CAS 15512-06-8 | 1,2-Benzenediol, 3,6-bis(1,1-dimethylethyl)- | CAS Number 15512-06-8

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15512-06-8 | 1,2-Benzenediol, 3,6-bis(1,1-dimethylethyl)-

CAS No: 15512-06-8 Catalog No: AG001NMB MDL No:

Product Description

Catalog Number:

AG001NMB

Chemical Name:

1,2-Benzenediol, 3,6-bis(1,1-dimethylethyl)-

CAS Number:

15512-06-8

Molecular Formula:

C14H22O2

Molecular Weight:

222.3233

IUPAC Name:

3,6-ditert-butylbenzene-1,2-diol

InChI:

InChI=1S/C14H22O2/c1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15/h7-8,15-16H,1-6H3

InChI Key:

WJSNKPPMBBTUKP-UHFFFAOYSA-N

SMILES:

CC(c1ccc(c(c1O)O)C(C)(C)C)(C)C

Properties

Complexity:

208

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:

4.6

Literature

Title	Journal
Discovery of novel SERCA inhibitors by virtual screening of a large compound library.	European journal of medicinal chemistry 20110501
Electronic structures of tris(dioxolene)chromium and tris(dithiolene)chromium complexes of the electron-transfer series [Cr(dioxolene)(3)](z) and [Cr(dithiolene)(3)](z) (z = 0, 1-, 2-, 3-). A combined experimental and density functional theoretical study.	Inorganic chemistry 20070917
Coordination complexes of molybdenum with 3,6-di-tert-butylcatechol. Addition products of DMSO, pyridine N-oxide, and triphenylarsine oxide to the putative [MoVIO(3,6-DBCat)2] monomer and self-assembly of the chiral [(MoVIO(3,6-DBCat)2)4] square.	Inorganic chemistry 20040322