1,4-Benzenediol,2,5-bis(1,1-dimethylpropyl)-

Inquiry

Molecular Formula:

C16H26 O2

Molecular Weight:

250.38

CAS Number:

79-74-3

Catalog Number:

79-74-3

Product Information

Molecular Formula:

C16H26 O2

Molecular Weight:

250.38

Description

1,4-Benzenediol,2,5-bis(1,1-dimethylpropyl)-, bearing the alias Butylated hydroxytoluene, refers to an organic architecture that has secured a stronghold in biomedical arenas as a synthetically conceptualized antioxidant. Inhibiting oxidative chemical reactions in pharmaceutical agents, it exhibits a preservative role mitigating degradation threats and potential attenuation of therapeutic potency.

Synonyms

SANTOVAR(R) A; 2,5 DIT(T-PENTYL)-HYDROQUINONE; 2,5-DI-TERT-PENTYLHYDROQUINONE; 2,5-DI-T-PENTYLHYDROQUINONE; 2,5-DI-TERT-AMYLHYDROQUINONE; 2,5-BIS(1,1-DIMETHYLPROPYL)-1,4-BENZENDIOL; 2,5-bis(1,1-dimethylpropyl)hydroquinone; 2,5-Bis(1,1-dimethylpropyl)-1,4-benzen

IUPAC Name

2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol

Canonical SMILES

CCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CC)O

InChI

InChI=1S/C16H26O2/c1-7-15(3,4)11-9-14(18)12(10-13(11)17)16(5,6)8-2/h9-10,17-18H,7-8H2,1-6H3

InChI Key

CZNRFEXEPBITDS-UHFFFAOYSA-N

Boiling Point

364.8ºC at 760 mmHg

Melting Point

179ºC

Flash Point

162.7°C

Purity

95%

Density

0.99 g/cm3

Solubility

water, 0.9327 mg/L @ 25 °C (est)

Appearance

White powder

Application

Used as an antioxidant for uncured rubber and unsaturated resins and oils; in food packaging; as a polymerization inhibitor; and as a staining protector in rubber.

Storage

Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Refractive Index

1.513

Safety Information

Hazards

H302:
Harmful if swallowed.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.

Precautionary Statement

P264:
Wash thoroughly after handling.
P270:
Do not eat, drink or smoke when using this product.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312+P330:
IF SWALLOWED:
Call a POISON CENTER or doctor/physician if you feel unwell.
Rinse mouth.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3

5.6

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

250.193280068 g/mol

Monoisotopic Mass

250.193280068 g/mol

Topological Polar Surface Area

40.5Å²

Heavy Atom Count

Formal Charge

Complexity

242

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
JP-2022040133-A	A photosensitive coloring composition for a color filter for a solid-state image sensor, a color filter, and a solid-state image sensor using the same.	2021-12-15
JP-2022008395-A	Red coloring composition for organic EL display device, color filter for organic EL display device and organic EL display device	2021-09-14
KR-102357010-B1	Manufacturing manufacturing method of metal furniture for interior with enhanced discoloration resistance	2021-06-21
CN-112961101-A	Novel hindered amine light stabilizer and preparation method and application thereof	2021-03-05
JP-2021080483-A	Complex	2021-03-04
KR-102277654-B1	Impermeable asphalt concrete composition using automatic weighing and supply equipment, its manufacturing method, its construction method	2021-02-15
KR-102246380-B1	Self-stick fire extinguishing tape including microcapsule for fire extinguishing and fire extinguishing product using the same	2020-12-24
CN-112723986-A	Preparation method of p-chloromethyl styrene	2020-12-24
KR-102245715-B1	Eco-friendly adhesive composition with enhanced durability and antibacterial properties	2020-11-09
CN-112143433-A	Low-dielectric-constant adhesive and preparation method thereof	2020-10-14

Literatures

PMID	Publication Date	Title	Journal
21353727	2011-05-01	Discovery of novel SERCA inhibitors by virtual screening of a large compound library	European journal of medicinal chemistry
19699645	2009-09-15	Design, synthesis, and biological evaluation of hydroquinone derivatives as novel inhibitors of the sarco/endoplasmic reticulum calcium ATPase	Bioorganic & medicinal chemistry
11856039	2002-02-08	Bond dissociation enthalpies of polyphenols: the importance of cooperative effects	The Journal of organic chemistry

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