2,4-Di-tert-butylphenol

2,4-Di-tert-butylphenol
Compound Structure:
Synonyms: 2,4-Di-tert-butylphenol;96-76-4;Antioxidant No. 33;2,4-DI-T-BUTYLPHENOL;1-Hydroxy-2,4-di-tert-butylbenzene;Phenol, 2,4-bis(1,1-dimethylethyl)-;Phenol, 2,4-di-tert-butyl-;2,4-bis(tert-butyl)phenol
Compound ID: NMPC-182
PubChem ID:

7311
Molecular Formula: C14H22O
Canonical SMILES: CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
InChIKey: ICKWICRCANNIBI-UHFFFAOYSA-N
About the compound:

2,4-Di-tert-butylphenol is a chemical compound belonging to the class of phenols, and it has two tert-butyl (or 2-methyl-2-propanol) groups attached to the phenol ring at positions 2 and 4. This compound is of interest for its antioxidant properties and is found as a natural product in various organisms, including bacteria like Bacillus subtilis and Streptomyces parvulus. Antioxidants like 2,4-di-tert-butylphenol are important in various industries for their ability to inhibit the oxidation of other compounds and to help extend the shelf life of products.

GHS Hazard Statements

• H302 (37.26%): Harmful if swallowed [Warning Acute toxicity, oral]

• H315 (89.23%): Causes skin irritation [Warning Skin corrosion/irritation]

• H318 (46.15%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

• H319 (43.08%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H335 (52.65%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

• H373 (10.94%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

• H400 (57.95%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

• H410 (65.9%): 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-AA

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

206

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

Liquid; Liquid, Other Solid; Other Solid

Boiling Point

263.5 °C

Melting Point

56.5 °C

Solubility 

Slightly soluble in carbon tetrachloride; insoluble in alkali

Vapor Pressure

0.0075 [mmHg]

Source: PubChem
Source Species: Artocarpus altilis.
Crateva adansonii
Urena lobata
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