Ethyl tert-Butylacetate - ≥99%(GC) , CAS No.5340-78-3

CAS: 5340-78-3 Cat. No.: E156145 Formula: C₈H₁₆O₂ Molecular Weight: 144.21 EC Number: 226-280-6

GRADE & PURITY ≥99%(GC)

Synonyms

3,3-DIMETHYLBUTANOIC ACID ETHYL ESTER | Ethyl 3,3-dimethylbutanoate # | NSC949 | NSC-949 | UNII-W67MQQ79JA | InChI=1/C8H16O2/c1-5-10-7(9)6-8(2,3)4/h5-6H2,1-4H3 | t-C4H9CH2C(O)OCH2CH3 | tert-Butylacetic Acid Ethyl Ester | EINECS 226-280-6 | Ethyltert-butyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3,3-DIMETHYLBUTANOIC ACID ETHYL ESTER | Ethyl 3,3-dimethylbutanoate # | NSC949 | NSC-949 | UNII-W67MQQ79JA | InChI=1/C8H16O2/c1-5-10-7(9)6-8(2,3)4/h5-6H2,1-4H3 | t-C4H9CH2C(O)OCH2CH3 | tert-Butylacetic Acid Ethyl Ester | EINECS 226-280-6 | Ethyltert-butyl

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

Pubchem Sid

504755359

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755359

Canonical Smiles

CCOC(=O)CC(C)(C)C

IUPAC Name

ethyl 3,3-dimethylbutanoate

InChIKey

JWMNHAMYTBAUPI-UHFFFAOYSA-N

INCHI

1S/C8H16O2/c1-5-10-7(9)6-8(2,3)4/h5-6H2,1-4H3

Isomeric SMILES

CCOC(=O)CC(C)(C)C

Molecular Weight

144.21

Reaxy-Rn

1749778

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1749778&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty 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

• Refractive Index: 1.4
• Flash Point(°F): 34°C(lit.)
• Flash Point(°C): 34°C(lit.)
• Boil Point(°C): 145 °C
• Molecular Weight: 144.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 144.115 Da
• Monoisotopic Mass: 144.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 111.000
• 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

Frequently Asked Questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5340-78-3, the molecular formula is C8H16O2, and the molecular weight is 144.21 g/mol. InChIKey JWMNHAMYTBAUPI-UHFFFAOYSA-N.

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.