tert-Butyl hydroperoxide solution - 70% in H2O , CAS No.75-91-2

CAS: 75-91-2 Cat. No.: B106035 Formula: C₄H₁₀O₂ Molecular Weight: 90.12 Beilstein Registry Number: 1098280 EC Number: 200-915-7

GRADE & PURITY 70% in H2O

Synonyms

TBHP | Hydroperoxide, 1,1-dimethylethyl | tert-Butylhydroperoxide | T-Butyl hydroperoxide | Terc. butylhydroperoxid | 2-Hydroperoxy-2-methylpropane | Perbutyl H | 1,1-Dimethylethyl hydroperoxide | Cadox TBH

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Overview

Usually used in Iron-Catalyzed Efficient Synthesis of Amides from Aldehydes and Amine Hydrochloride Salts.

Specifications

Synonyms

TBHP | Hydroperoxide, 1,1-dimethylethyl | tert-Butylhydroperoxide | T-Butyl hydroperoxide | Terc. butylhydroperoxid | 2-Hydroperoxy-2-methylpropane | Perbutyl H | 1,1-Dimethylethyl hydroperoxide | Cadox TBH

Specifications & Purity

70% in H2O

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

Pubchem Sid

508816616

Canonical Smiles

CC(C)(C)OO

IUPAC Name

2-hydroperoxy-2-methylpropane

InChIKey

CIHOLLKRGTVIJN-UHFFFAOYSA-N

INCHI

1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3

Isomeric SMILES

CC(C)(C)OO

WGK Germany

3

UN Number

3109

Molecular Weight

90.12

Beilstein

1098280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organic hydroperoxides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organic hydroperoxides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic hydroperoxides
• Alternative Parents: Peroxols Alkyl hydroperoxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydroperoxide - Alkyl hydroperoxide - Peroxol - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-.
• External Descriptors: an organic hydroperoxide

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SH-SY5Y (11521 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THP-1 (11052 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

U-87 MG (3946 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MIA PaCa-2 (5949 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HaCaT (4069 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Salmonella typhimurium (15756 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Escherichia coli (133304 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (130 - 150 mg/ml at 20 °C), ethanol, ethyl ether, carbon tetrachloride, and esters.
• Sensitivity: Heat & Light sensitive.
• x_refractive_index: 1.4007
• x_flash_point_drop_fahrenheit: 107.6 °F
• x_flash_point_drop_centigrade: 43 °C
• x_boil_point_char: 89°C
• x_melt_point_char: -3°C
• Molecular Weight: 90.120 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 90.0681 Da
• Monoisotopic Mass: 90.0681 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 35.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1