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tert-Butyl Benzoate - >98.0%(GC), high purity , CAS No.774-65-2

COA

Grade & Purity:

≥98%(GC)

Cas Number: 774-65-2
Molecular Weight: 178.23
MDL number: MFCD00048244
PubChem CID: 69886
PubChem SID: 488184427

In stock

Item Number

T161468

Grouped product items
SKU	Size	Availability	Price
T161468-5ml	5ml	10	$10.90
T161468-25ml	25ml	4	$40.90
T161468-500ml	500ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$272.90

View related series

Carboxylate (915) Non heterocyclic block (8163)

Basic Description

Synonyms	NSC 42534 \| 1,1-Dimethylethyl benzoate \| D81801 \| t-butyl benzoate \| Benzoic acid,1-dimethylethyl ester \| CHEBI:34034 \| AI3-10557 \| Q27115765 \| EINECS 212-267-2 \| FT-0632938 \| SCHEMBL260960 \| tertbutyl benzoate \| tert-Butyl benzoate \| CS-0154844 \| InChI=1
Specifications & Purity	≥98%(GC)
Shipped In	Normal

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 Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Benzoyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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	benzoate ester
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	488184427
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488184427
IUPAC Name	tert-butyl benzoate
INCHI	InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKey	LYDRKKWPKKEMNZ-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)C1=CC=CC=C1
Isomeric SMILES	CC(C)(C)OC(=O)C1=CC=CC=C1
PubChem CID	69886
Molecular Weight	178.23
Reaxy-Rn	2042392

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number	Certificate Type	Date	Item
J2222586	Certificate of Analysis	Sep 05, 2022	T161468
J2222604	Certificate of Analysis	Sep 05, 2022	T161468
E2305851	Certificate of Analysis	Sep 05, 2022	T161468
J2222605	Certificate of Analysis	Sep 05, 2022	T161468

Chemical and Physical Properties

Refractive Index	1.49
Boil Point(°C)	54°C/1mmHg(lit.)
Molecular Weight	178.230 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	178.099 Da
Monoisotopic Mass	178.099 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	173.000
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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