6-Chloro-2-hexanone - ≥98% , CAS No.10226-30-9

CAS: 10226-30-9 Cat. No.: C108058 Molecular Weight: 134.6 Beilstein Registry Number: 1(4)3300 EC Number: 233-546-5

GRADE & PURITY ≥98%

Synonyms

EN300-26858 | A800551 | A1-01703 | D89394 | 6-chloro-hexan-2-one | 6-Chlorohexan-2-one | 6-Chloro-2-hexanone, 97% | AKOS000121117 | EINECS 233-546-5 | CMDIDTNMHQUVPE-UHFFFAOYSA-N | 4-Chlorobutyl Methyl Ketone | W-108879 | MFCD00191625 | SCHEMBL1115670 | A

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

6-Chloro-2-hexanone in the synthesis of the keto analogs began with 6-chloro-2-hexanone. Substituted 7-(oxoalkyl)theophyllines were synthesized by alkylation of the respective theophyllines with 6-chloro-2-hexanone.

Specifications

Synonyms

EN300-26858 | A800551 | A1-01703 | D89394 | 6-chloro-hexan-2-one | 6-Chlorohexan-2-one | 6-Chloro-2-hexanone, 97% | AKOS000121117 | EINECS 233-546-5 | CMDIDTNMHQUVPE-UHFFFAOYSA-N | 4-Chlorobutyl Methyl Ketone | W-108879 | MFCD00191625 | SCHEMBL1115670 | A

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186100
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186100
• Canonical Smiles: CC(=O)CCCCCl
• IUPAC Name: 6-chlorohexan-2-one
• InChIKey: CMDIDTNMHQUVPE-UHFFFAOYSA-N
• INCHI: 1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
• Isomeric SMILES: CC(=O)CCCCCl
• WGK Germany: 3
• Molecular Weight: 134.6
• Beilstein: 1(4)3300
• Reaxy-Rn: 1699999
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699999&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• 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

• Solubility: Insoluble in water, soluble in chloroform (carbon trichloride), n-heptane, ethanol, n-butanol, etc.
• Sensitivity: air sensitive& heat sensitive
• Refractive Index: 1.4435
• Flash Point(°F): 194 °F
• Flash Point(°C): 91 °C
• Boil Point(°C): 85.5-86.5°C
• Molecular Weight: 134.600 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 134.05 Da
• Monoisotopic Mass: 134.05 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 70.900
• 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