CAS 1138-52-9 | Phenol, 3,5-bis(1,1-dimethylethyl)- | CAS Number 1138-52-9

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1138-52-9 | Phenol, 3,5-bis(1,1-dimethylethyl)-

CAS No: 1138-52-9 Catalog No: AG0009PL MDL No:MFCD00008829

Product Description

Catalog Number:

AG0009PL

Chemical Name:

Phenol, 3,5-bis(1,1-dimethylethyl)-

CAS Number:

1138-52-9

Molecular Formula:

C14H22O

Molecular Weight:

206.3239

MDL Number:

MFCD00008829

IUPAC Name:

3,5-ditert-butylphenol

InChI:

InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3

InChI Key:

ZDWSNKPLZUXBPE-UHFFFAOYSA-N

SMILES:

Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C

EC Number:

214-513-4

UNII:

F4SMH8G9W7

NSC Number:

68209

Properties

Complexity:

184

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

206.167g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

206.329g/mol

Monoisotopic Mass:

206.167g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

20.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.9

Literature

Title	Journal
Combining the benefits of homogeneous and heterogeneous catalysis with tunable solvents and nearcritical water.	Molecules (Basel, Switzerland) 20101116
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Combining homogeneous catalysis with heterogeneous separation using tunable solvent systems.	The journal of physical chemistry. A 20100325
Photoinduced energy transfer processes within dyads of metallophthalocyanines compactly fused to a ruthenium(II) polypyridine chromophore.	The Journal of organic chemistry 20070928
Models for the molybdenum hydroxylases: synthesis, characterization and reactivity of cis-oxosulfido-Mo(VI) complexes.	Journal of the American Chemical Society 20060111
Dye-sensitized photooxygenation of the C=N bond. 5. substituent effects on the cleavage of the C=N bond of C-aryl-N-aryl-N-methylhydrazones.	The Journal of organic chemistry 20050527
4D-QSAR analysis of a set of propofol analogues: mapping binding sites for an anesthetic phenol on the GABA(A) receptor.	Journal of medicinal chemistry 20020718
[Determination of 2,4,6-tri-tert-butylphenol and related compounds in foods].	Shokuhin eiseigaku zasshi. Journal of the Food Hygienic Society of Japan 20011201
Autoxidation of substituted phenols catalyzed by cobalt Schiff base complexes in supercritical carbon dioxide.	Inorganic chemistry 20010702