tert-Butyl peroxybenzoate (TBPB) - ≥98% , CAS No.614-45-9

CAS: 614-45-9 Cat. No.: B111162 Molecular Weight: 194.23 Beilstein Registry Number: 1342734 EC Number: 210-382-2

GRADE & PURITY ≥98%

Synonyms

tert.butyl perbenzoate | Trigonox C | Terc.butylperbenzoan | Benzenecarboperoxoic acid, 1,1-dimethylethyl ester | NCGC00091791-01 | Peroxybenzoic acid, tert-butyl ester | t-butyl-peroxybenzoate | Tox21_300070 | DTXCID904699 | t-butyl per benzoate | NCGC00

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

tert.butyl perbenzoate | Trigonox C | Terc.butylperbenzoan | Benzenecarboperoxoic acid, 1, 1-dimethylethyl ester | NCGC00091791-01 | Peroxybenzoic acid, tert-butyl ester | t-butyl-peroxybenzoate | Tox21_300070 | DTXCID904699 | t-butyl per benzoate | NCGC00

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice, FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OOC(=O)C1=CC=CC=C1
• IUPAC Name: tert-butyl benzenecarboperoxoate
• InChIKey: GJBRNHKUVLOCEB-UHFFFAOYSA-N
• INCHI: 1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
• Isomeric SMILES: CC(C)(C)OOC(=O)C1=CC=CC=C1
• WGK Germany: 2
• RTECS: SD9450000
• UN Number: 3103
• Molecular Weight: 194.23
• Beilstein: 1342734
• Reaxy-Rn: 1342734
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1342734&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Peroxybenzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Peroxycarboxylic acids and derivatives Carboxylic acid salts Monocarboxylic acids and derivatives Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Peroxybenzoate - Benzoyl - Peroxycarboxylic acid or derivatives - Carboxylic acid salt - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as peroxybenzoic acids and derivatives. These are organic compounds with a structure containing a benzoic acid or a derivative thereof.
• External Descriptors: Not available

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)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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 ether, alcohol, ester, and ketones. Insoluble in wate
• Sensitivity: light sensitive
• Refractive Index: 1.449
• Flash Point(°F): 199.4 °F
• Flash Point(°C): 93℃
• Boil Point(°C): 75-76°C
• Melt Point(°C): 8°C
• Molecular Weight: 194.230 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 194.094 Da
• Monoisotopic Mass: 194.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 187.000
• 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

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