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

COA

Grade & Purity:

≥98%

Cas Number: 13756-42-8
Molecular Weight: 192.25
PubChem CID: 11629749
PubChem SID: 488197631

In stock

Item Number

T332903

Grouped product items
SKU	Size	Availability	Price
T332903-1g	1g	5	$19.90
T332903-5g	5g	5	$85.90
T332903-25g	25g	2	$384.90
T332903-100g	100g	1	$1,385.90

a synthetic intermediate

Basic Description

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 Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	tert-butyl p-Toluate is a synthetic intermediate.

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
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

Names and Identifiers

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

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
D2318634	Certificate of Analysis	Mar 13, 2023	T332903
D2318590	Certificate of Analysis	Mar 13, 2023	T332903
D2318581	Certificate of Analysis	Mar 13, 2023	T332903
D2318574	Certificate of Analysis	Mar 13, 2023	T332903
D2318611	Certificate of Analysis	Mar 13, 2023	T332903
D2318600	Certificate of Analysis	Mar 13, 2023	T332903
D2318530	Certificate of Analysis	Mar 13, 2023	T332903
D2318569	Certificate of Analysis	Mar 13, 2023	T332903

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 Å²
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

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