2,6-Bis(tert-butyl)phenol

2,6-Bis(tert-butyl)phenol
Compound Structure:
Synonyms: 2,6-DI-TERT-BUTYLPHENOL;128-39-2;2,6-Di-t-butylphenol;2,6-Bis(tert-butyl)phenol;Phenol, 2,6-bis(1,1-dimethylethyl)-;2,6-ditert-butylphenol;2,6-Bis(1,1-dimethylethyl)phenol;2,6 Di-tert-butylphenol
Compound ID: NMPC-196
PubChem ID:

31405
Molecular Formula: C14H22O
Canonical SMILES: CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O
InChIKey: DKCPKDPYUFEZCP-UHFFFAOYSA-N
About the compound:

2,6-di-tert-butylphenol is an organic compound classified as a phenol. It is characterized by the presence of two tert-butyl (or 2,2-dimethylpropyl) groups attached to the phenolic ring at positions 2 and 6. This compound is typically found in the form of an odorless, colorless to light yellow solid or liquid. It has a freezing point of 97 °F (approximately 36 °C) and is known for its role as an antioxidant. It is also considered an alkylbenzene, and it can float on water.

GHS Hazard Statements

• H315 (96.02%): Causes skin irritation [Warning Skin corrosion/irritation]

• H319 (29%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H335 (16%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

• H400 (74.98%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

• H410 (80.6%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

206.32 g/mol

XLogP3

4.9

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

2

Exact Mass

206.167065321 g/mol

Monoisotopic Mass

206.167065321 g/mol

Topological Polar Surface Area

20.2Ų

Heavy Atom Count

15

Formal Charge

0

Complexity

184

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

2,6-di-tert-butylphenol appears as odorless colorless to light yellow solid or liquid. Floats on water. Freezing point is 97 °F. (USCG, 1999)

Boiling Point

487 °F at 760 mmHg (USCG, 1999)

Meting Point

37 °C

Density

0.914 at 68 °F (USCG, 1999)

Solubility 

Soluble in alcohol and benzene, insoluble in water

Vapor Pressure

0.0073 [mmHg]

Source: PubChem
Source Species: Tragia benthamii
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