4-Chlorobutyraldehyde Diethyl Acetal - ≥97%(GC) , CAS No.6139-83-9

CAS: 6139-83-9 Cat. No.: C153304 Molecular Weight: 180.67 EC Number: 612-144-7

GRADE & PURITY ≥97%(GC)

Synonyms

4-chloro-1,1-diethoxybutane | 4-Chloro-1,1-diethoxybutane; 4-Chlorobutanal diethyl acetal; 4-Chlorobutyraldehyde diethyl acetal; NSC 96467 | Butane, 4-chloro-1,1-diethoxy- | STL372728 | 4-Chlorobutyraldehyde diethyl acetal | 4-chloro-butyraldehyde diethyl

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-chloro-1, 1-diethoxybutane | 4-Chloro-1, 1-diethoxybutane; 4-Chlorobutanal diethyl acetal; 4-Chlorobutyraldehyde diethyl acetal; NSC 96467 | Butane, 4-chloro-1, 1-diethoxy- | STL372728 | 4-Chlorobutyraldehyde diethyl acetal | 4-chloro-butyraldehyde diethyl

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: CCOC(CCCCl)OCC
• IUPAC Name: 4-chloro-1,1-diethoxybutane
• InChIKey: JGGRHRMHOUWCDX-UHFFFAOYSA-N
• INCHI: 1S/C8H17ClO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3
• Isomeric SMILES: CCOC(CCCCl)OCC
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 180.67
• Reaxy-Rn: 1209337
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1209337&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: Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetal - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Refractive Index: 1.4260 to 1.4300
• Flash Point(°C): 51 °C
• Boil Point(°C): 92°C/20mmHg
• Molecular Weight: 180.670 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 180.092 Da
• Monoisotopic Mass: 180.092 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 72.500
• 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