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2,6-Di-tert-butylphenol

Catalog Number
ACM128392
CAS Number
128-39-2
Product Name
2,6-Di-tert-butylphenol
Structure
Category
Plastic Additives
Synonyms
2,6-Di-t-butylphenol
Description
26-Di-tert-butylphenol is an organic compound with the structural formula 2,6-((CH3)3C)2C6H3OH. This colorless solid alkylated phenol and its derivatives are used industrially as UV stabilizers and Antioxidants for hydrocarbon-based products ranging from petrochemicals to plastics. Illustrative of its usefulness, it prevents gumming in aviation fuels.
IUPAC Name
2,6-ditert-butylphenol
Molecular Weight
206.32
Molecular Formula
C14H22O
Canonical SMILES
CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O
InChI
InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3
InChI Key
DKCPKDPYUFEZCP-UHFFFAOYSA-N
Boiling Point
487 °F at 760 mm Hg (USCG, 1999);253.0 °C;253 °C;253 °C
Melting Point
35-38ºC
Flash Point
118ºC
Density
0.91
Solubility
1.21e-05 M;2.5 mg/l @ 25 °C;Soluble in alcohol and benzene, insoluble in water;Insoluble in water and alkali, soluble in acetone, benzene, carbontetrachloride, ethyl alcohol, diethyl ether, and hydrocarbons.;Solubility in water, g/100ml at 25 °C: 0.04 (very poor)
Appearance
Clear to pale yellow semi soild
Color/Form
Light straw, crystalline solid;Colorless solid
Complexity
184
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
EC Number
204-884-0
Exact Mass
206.1670
Formal Charge
0
Hazard Class
9
Heavy Atom Count
15
Hydrogen Bond Acceptor Count
1
Hydrogen Bond Donor Count
1
ICSC Number
1611
Isotope Atom Count
0
Log P
3.98720
MDL Number
MFCD00008820
MeSH Entry Terms
2,6-bis(tert-butyl)phenol;2,6-di-t-butylphenol;2,6-di-tert-butylphenol;2,6-di-tert-butylphenol, potassium salt;2,6-di-tert-butylphenol, sodium salt
Monoisotopic Mass
206.1670
NSC Number
49175
Other Experimental
Flash point = 118 °C
Refractive Index
1.5312
Rotatable Bond Count
2
RTECS Number
SK8265000
Stability
Stable. Incompatible with acid chlorides, acid anhydrides, bases, brass, copper, copper alloys, oxidizing agents.
Storage Conditions
Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.
Topological Polar Surface Area
20.2 Ų
UNII
21294V58PF
UN Number
2430;3077
Vapor Pressure
<0.01 mm Hg ( 20 °C)
WGK Germany
2
XLogP3
4.9
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