CAS 585-34-2 | 3-tert-Butylphenol | CAS Number 585-34-2

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585-34-2 | 3-tert-Butylphenol

CAS No: 585-34-2 Catalog No: AG003JWR MDL No:MFCD00002300

Product Description

Catalog Number:

AG003JWR

Chemical Name:

3-tert-Butylphenol

CAS Number:

585-34-2

Molecular Formula:

C10H14O

Molecular Weight:

150.2176

MDL Number:

MFCD00002300

IUPAC Name:

3-tert-butylphenol

InChI:

InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3

InChI Key:

CYEKUDPFXBLGHH-UHFFFAOYSA-N

SMILES:

Oc1cccc(c1)C(C)(C)C

EC Number:

209-553-4

UNII:

2382U55WN2

Properties

Complexity:

123

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

150.104g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

150.221g/mol

Monoisotopic Mass:

150.104g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

20.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.3

Literature

Title	Journal
Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.	Journal of molecular graphics & modelling 20061101
Data processing and classification analysis of proteomic changes: a case study of oil pollution in the mussel, Mytilus edulis.	Proteome science 20060101
Simultaneous measurement of urinary bisphenol A and alkylphenols by automated solid-phase extractive derivatization gas chromatography/mass spectrometry.	Analytical chemistry 20031215