Ethyl formate - anhydrous, ≥98% , CAS No.109-94-4

CAS: 109-94-4 Cat. No.: E139940 Formula: C₃H₆O₂ Molecular Weight: 74.08 Beilstein Registry Number: 906769 EC Number: 203-721-0

GRADE & PURITY Anhydrous Grade, ≥98%

Synonyms

ETHYL FORMATE|109-94-4|Formic acid, ethyl ester|Areginal|Ethyl methanoate|Formic acid ethyl ester|Ethyl formic ester|Aethylformiat|Formic ether|Ethylformiaat|Mrowczan etylu|Carboxylic acid oxaethane|Ethyle (formiate d')|Etile (formiato di)|Caswell No. 443

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Specifications

Synonyms

ETHYL FORMATE | 109-94-4 | Formic acid, ethyl ester | Areginal | Ethyl methanoate | Formic acid ethyl ester | Ethyl formic ester | Aethylformiat | Formic ether | Ethylformiaat | Mrowczan etylu | Carboxylic acid oxaethane | Ethyle (formiate d') | Etile (formiato di) | Caswell No. 443

Specifications & Purity

anhydrous, ≥98%

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Grade

Anhydrous Grade

Purity

≥98%

Names and Identifiers

Pubchem Sid

508814976

Canonical Smiles

CCOC=O

IUPAC Name

ethyl formate

InChIKey

WBJINCZRORDGAQ-UHFFFAOYSA-N

INCHI

1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3

Isomeric SMILES

CCOC=O

WGK Germany

1

RTECS

LQ8400000

UN Number

1190

Packing Group

II

Molecular Weight

74.08

Beilstein

906769

Reaxy-Rn

906769

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=906769&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: ethyl ester - formate 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (105 g/l at 20 °C).
• Sensitivity: Moisture Sensitive
• Refractive Index: 1.359
• Flash Point(°F): -4.0 °F - closed cup
• Flash Point(°C): -20℃
• Boil Point(°C): 54°C
• Melt Point(°C): -80°C
• Molecular Weight: 74.080 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 74.0368 Da
• Monoisotopic Mass: 74.0368 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 26.100
• 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