tert-butyl p-Toluate - ≥98% , CAS No.13756-42-8

CAS: 13756-42-8 Cat. No.: T332903 Molecular Weight: 192.25 PubChem CID: 11629749

GRADE & PURITY ≥98%

Synonyms

AKOS005256828 | CHEBI:197062 | Tert-butyl-4-toluate | Benzoic acid, 4-methyl-, 1,1-dimethylethyl ester | 1,1-dimethylethyl 4-methylbenzoate | tert-butyl p-Toluate | A807276 | SCHEMBL318720 | tert-butyl4-methylbenzoate | 4-methyl-benzoic acid tert-butyl es

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

tert-butyl p-Toluate is a synthetic intermediate.

Specifications

Synonyms

AKOS005256828 | CHEBI:197062 | Tert-butyl-4-toluate | Benzoic acid, 4-methyl-, 1, 1-dimethylethyl ester | 1, 1-dimethylethyl 4-methylbenzoate | tert-butyl p-Toluate | A807276 | SCHEMBL318720 | tert-butyl4-methylbenzoate | 4-methyl-benzoic acid tert-butyl es

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197631
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197631
• Canonical Smiles: CC1=CC=C(C=C1)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 4-methylbenzoate
• InChIKey: GRUSXPIAJWRLRQ-UHFFFAOYSA-N
• INCHI: 1S/C12H16O2/c1-9-5-7-10(8-6-9)11(13)14-12(2,3)4/h5-8H,1-4H3
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)OC(C)(C)C
• PubChem CID: 11629749
• Molecular Weight: 192.25

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: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Toluenes Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Toluene - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Chemical and Physical Properties

• Molecular Weight: 192.250 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 192.115 Da
• Monoisotopic Mass: 192.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 195.000
• 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