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· · COA & SDS available for every product · Same-day shipping on in-stock items tert-Butyl Benzoate - ≥98%(GC) , CAS No.774-65-2
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 | InChI=1/C11H14O2/c1-
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Why this grade ≥98%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Normal Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications 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 | InChI=1/C11H14O2/c1-
Specifications & Purity
≥98%(GC)
Names and Identifiers Pubchem Sid 488184427 Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/488184427 Canonical Smiles CC(C)(C)OC(=O)C1=CC=CC=C1 IUPAC Name tert-butyl benzoate InChIKey LYDRKKWPKKEMNZ-UHFFFAOYSA-N INCHI 1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3 Isomeric SMILES CC(C)(C)OC(=O)C1=CC=CC=C1 PubChem CID 69886 Molecular Weight 178.23 Reaxy-Rn 2042392
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification 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 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.
3D Structure Certificates（CoA,COO,BSE/TSE and Analysis Chart) 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 Ų 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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