Hexanoyl chloride - ≥98% , CAS No.142-61-0

CAS: 142-61-0 Cat. No.: H102419 Formula: CH₃(CH₂)₄COCl Molecular Weight: 134.6 Beilstein Registry Number: 506332 EC Number: 205-549-1

GRADE & PURITY ≥98%

Synonyms

Hexanoyl chloride, >=99% | MFCD00000760 | E78920 | hexanoic acid chloride | J-007671 | FT-0627036 | n-Hexanoyl chloride | EINECS 205-549-1 | pentanecarboxylic acid chloride | hexoylchlorid | caproylchloride | hexanoylchloride | Q27280544 | STR00510 | CAPR

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Hexanoyl chloride was used in: . total synthesis of (±)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one . asymmetric synthesis of 14-methyl-1-octadecene, the sex pheromone of the peach leafminer moth . preparation of hexanoyl-coated nanofibers dispersible in several organic solvents . total synthesis of natural isocarbostyril ruprechstyril (3-n-pentyl-6-methoxy-8-hydroxy-1(2H)-isoquinolinone), isolated from Ruprechtia tangarana . synthesis of 5-chloro-8-hydroxy-6-methoxy-3-pentylisocoumarin, the 5-chloro analog of naturally occurring 7-chloro-8-hydroxy-6-methoxy-3-pentylisocoumarin, isolated from Tessmannia densiflora

Specifications

Synonyms

Hexanoyl chloride, >=99% | MFCD00000760 | E78920 | hexanoic acid chloride | J-007671 | FT-0627036 | n-Hexanoyl chloride | EINECS 205-549-1 | pentanecarboxylic acid chloride | hexoylchlorid | caproylchloride | hexanoylchloride | Q27280544 | STR00510 | CAPR

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥98%

Names and Identifiers

Pubchem Sid

508813366

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508813366

Canonical Smiles

CCCCCC(=O)Cl

IUPAC Name

hexanoyl chloride

InChIKey

YWGHUJQYGPDNKT-UHFFFAOYSA-N

INCHI

1S/C6H11ClO/c1-2-3-4-5-6(7)8/h2-5H2,1H3

Isomeric SMILES

CCCCCC(=O)Cl

WGK Germany

1

UN Number

2920

Packing Group

II

Molecular Weight

134.6

Beilstein

506332

Reaxy-Rn

506332

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506332&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Acyl halides
      • Subclass Acyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Acyl halides
• Subclass: Acyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyl chlorides
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
• 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: Soluble in ether, chloroform
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.426
• Flash Point(°F): 122 °F
• Flash Point(°C): 50°C(lit.)
• Boil Point(°C): 150-153°C
• Melt Point(°C): -87°C
• Molecular Weight: 134.600 g/mol
• XLogP3: 2.900
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 142-61-0, the molecular formula is C6H11ClO, and the molecular weight is 134.6 g/mol. InChIKey YWGHUJQYGPDNKT-UHFFFAOYSA-N.