Tert-buty acetate - ≥99% , CAS No.540-88-5

CAS: 540-88-5 Cat. No.: B110958 Molecular Weight: 116.16 Beilstein Registry Number: 1699506 EC Number: 208-760-7

GRADE & PURITY ≥99%

Synonyms

Acetic acid,1-dimethylethyl ester | tert butyl acetate | tert-BuOAc | 76N22HKP3X | CH3C(O)OC(CH3)3 | acetic acid tert.-butyl ester | tertiary butyl aceate | t-Butyl acetate | Acetic acid 1,1-dimethylethyl ester | NCGC00255313-01 | NSC59719 | NSC-59719 | B

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

Acetic acid, 1-dimethylethyl ester | tert butyl acetate | tert-BuOAc | 76N22HKP3X | CH3C(O)OC(CH3)3 | acetic acid tert.-butyl ester | tertiary butyl aceate | t-Butyl acetate | Acetic acid 1, 1-dimethylethyl ester | NCGC00255313-01 | NSC59719 | NSC-59719 | B

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

FedEx DG Service

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488181221
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181221
• Canonical Smiles: CC(=O)OC(C)(C)C
• IUPAC Name: tert-butyl acetate
• InChIKey: WMOVHXAZOJBABW-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3
• Isomeric SMILES: CC(=O)OC(C)(C)C
• WGK Germany: 1
• RTECS: AF7400000
• UN Number: 1123
• Packing Group: II
• Molecular Weight: 116.16
• Beilstein: 1699506
• Reaxy-Rn: 1699506
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699506&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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

• Solubility: Miscible with ether and ethanol. Immiscible with water.
• Refractive Index: 1.385-1.387
• Flash Point(°F): 39.2 °F
• Flash Point(°C): 15℃
• Boil Point(°C): 98°C
• Melt Point(°C): -62 °C
• Molecular Weight: 116.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 89.200
• 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

References

1. Shuqi Xing, Wei Xie, Guangli Hu, Chaocheng Luo, Hong Zhu, Laping He, Cuiqin Li, Xiao Wang, Xuefeng Zeng.  (2024)  The synthesis of cinnamyl acetate and deacetyl-7-aminocephalosporanic acid by a GDSL-type esterase and its substrate specificity analysis.  ENZYME AND MICROBIAL TECHNOLOGY,      [PMID:39471645] [10.1016/j.enzmictec.2024.110532]

2. Letao Guo, Wenna Tang, Lixia Yang, Mei Yang, Guangwen Chen.  (2026)  Preserving the reactivity of lithium diisopropylamide for efficient utilization in microreactors: Effect of dilution and process intensification.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2026.123649]

3. Wenna Tang, Letao Guo, Lixia Yang, Liewei Qiu, Hongchen Liu, Mei Yang.  (2026)  Enhanced utilization of ester enolates in slow-kinetic α-functionalization of esters: Insights into enolate consumption and preservation strategies.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2026.123675]