Acetal - ≥98% , CAS No.105-57-7

CAS: 105-57-7 Cat. No.: A109197 Molecular Weight: 118.17 Beilstein Registry Number: 1098310 EC Number: 203-310-6

GRADE & PURITY ≥98%

Synonyms

Acetaal | Ethylidene diethyl ether | Acetal | Acetale | 1,1-DIETHOXYETHANE | 1,1-Dietossietano | Ethane, 1,1-diethoxy- | Acetaldehyde diethyl acetal | Diethyl acetal | Acetal diethylique | Diethylacetal | 1,1-Diaethoxy-aethan | 1,1-Diethoxy-ethaan | Diaet

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Overview

Acetaldehyde diethyl acetal can react with diketene to form ethyl 5-ethoxy-3-oxohexanoate in the presence of titanium chloride.It can also be used to synthesize mixed acetal glycosides via transacetalation

Specifications

Synonyms

Acetaal | Ethylidene diethyl ether | Acetal | Acetale | 1, 1-DIETHOXYETHANE | 1, 1-Dietossietano | Ethane, 1, 1-diethoxy- | Acetaldehyde diethyl acetal | Diethyl acetal | Acetal diethylique | Diethylacetal | 1, 1-Diaethoxy-aethan | 1, 1-Diethoxy-ethaan | Diaet

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(C)OCC
• IUPAC Name: 1,1-diethoxyethane
• InChIKey: DHKHKXVYLBGOIT-UHFFFAOYSA-N
• INCHI: 1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
• Isomeric SMILES: CCOC(C)OCC
• WGK Germany: 2
• RTECS: AB2800000
• UN Number: 1088
• Packing Group: II
• Molecular Weight: 118.17
• Beilstein: 1098310
• Reaxy-Rn: 1098310
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098310&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetals
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetal - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
• 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

Associated Targets(Human)

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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 (46 g/L at 20°C).
• Sensitivity: Heat,Light & Moisture Sensitive
• Refractive Index: 1.3834
• Flash Point(°F): -5.8 °F
• Flash Point(°C): -21 °C
• Boil Point(°C): 102.7°C
• Melt Point(°C): -100°C
• Molecular Weight: 118.170 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 118.099 Da
• Monoisotopic Mass: 118.099 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 39.800
• 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

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