Isovaleryl Chloride - ≥96% , CAS No.108-12-3

CAS: 108-12-3 Cat. No.: I157679 Molecular Weight: 120.58 Beilstein Registry Number: 741910 EC Number: 203-552-2

GRADE & PURITY ≥96%

Synonyms

3-Methylbutanoyl chloride | 3-Methyl-Butanoyl Chloride | J2ML32M57V | F2190-0015 | 3-Methylbutyryl chloride | InChI=1/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3 | BBL027310 | Isovaleroyl chloride | DTXSID7059359 | EN300-21314 | UNII-J2ML32M57V | EINECS 203-552-

Storage

Room temperature,Argon charged

Shipped In

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Overview

Usually used in the synthesis of furanodictines A and B,tetrapeptide amide, S-benzyl-L-cysteinyl-L-prolyl-L-leucylglycinamide,(+)-blastmycinone,(R)- and (S)-2-methyl-4-octanol, aggregation pheromone of some sugarcane weevils.

Specifications

Synonyms

3-Methylbutanoyl chloride | 3-Methyl-Butanoyl Chloride | J2ML32M57V | F2190-0015 | 3-Methylbutyryl chloride | InChI=1/C5H9ClO/c1-4(2)3-5(6)7/h4H, 3H2, 1-2H3 | BBL027310 | Isovaleroyl chloride | DTXSID7059359 | EN300-21314 | UNII-J2ML32M57V | EINECS 203-552-

Specifications & Purity

≥96%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504754025
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754025
• Canonical Smiles: CC(C)CC(=O)Cl
• IUPAC Name: 3-methylbutanoyl chloride
• InChIKey: ISULZYQDGYXDFW-UHFFFAOYSA-N
• INCHI: 1S/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
• Isomeric SMILES: CC(C)CC(=O)Cl
• WGK Germany: 3
• UN Number: 2920
• Packing Group: II
• Molecular Weight: 120.58
• Beilstein: 741910
• Reaxy-Rn: 741910
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=741910&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

• Sensitivity: Moisture sensitive.
• Refractive Index: 1.416
• Flash Point(°F): 87.8°F
• Flash Point(°C): 31 °C
• Boil Point(°C): 115-117℃
• Molecular Weight: 120.580 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 120.034 Da
• Monoisotopic Mass: 120.034 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 68.500
• 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