Ethylacetate - HPLC grade, ≥99.9% , CAS No.141-78-6

CAS: 141-78-6 Cat. No.: E116136 Formula: C₄H₈O₂ Molecular Weight: 88.11 Beilstein Registry Number: 506104 EC Number: 205-500-4

GRADE & PURITY HPLC grade, ≥99.9%

Synonyms

Acetic acid ethyl ester | RCRA waste no. U112 | Acetidin | Vinegar naphtha | Acetic acid, ethyl ester | Essigester | Ethylacetate | EtOAc | AcOEt | 1-acetoxyethane | Acetic ether | Acetoxyethane | Ethylacetat | Aethylacetat | Acetic ester | Ethyl ethanoat

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

Acetic acid ethyl ester | RCRA waste no. U112 | Acetidin | Vinegar naphtha | Acetic acid, ethyl ester | Essigester | Ethylacetate | EtOAc | AcOEt | 1-acetoxyethane | Acetic ether | Acetoxyethane | Ethylacetat | Aethylacetat | Acetic ester | Ethyl ethanoat

Specifications & Purity

HPLC grade, ≥99.9%

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

HPLC grade

Purity

≥99.9%

Names and Identifiers

Pubchem Sid

488180894

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180894

Canonical Smiles

CCOC(=O)C

IUPAC Name

ethyl acetate

InChIKey

XEKOWRVHYACXOJ-UHFFFAOYSA-N

INCHI

1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

Isomeric SMILES

CCOC(=O)C

WGK Germany

1

RTECS

AH5425000

UN Number

1173

Packing Group

II

Molecular Weight

88.11

Beilstein

506104

Reaxy-Rn

506104

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506104&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: a small molecule

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

Associated Targets(Human)

TYR Tclin Tyrosinase (717 Activities)

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CTSB Tchem Cathepsin B (3822 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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HL-60 (67320 Activities)

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KG-1 (867 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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Associated Targets(non-human)

Cruzipain (33337 Activities)

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CTSL Cathepsin L (58 Activities)

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Salmonella typhimurium (15756 Activities)

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Vibrio parahaemolyticus (473 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Listeria monocytogenes (2626 Activities)

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Bacillus cereus (7522 Activities)

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Oryctolagus cuniculus (11301 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.3720
• Flash Point(°C): -3°C
• Boil Point(°C): 76.5-77.5 °C
• Melt Point(°C): -84 °C
• Molecular Weight: 88.110 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 88.0524 Da
• Monoisotopic Mass: 88.0524 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 49.500
• 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