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

CAS: 108-12-3 Cat. No.: I157679 Formule: C5H9ClO Poids moléculaire: 120.58 Beilstein Registry Number: 741910 Numéro CE: 203-552-2

QUALITÉ & PURETÉ ≥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

FedEx DG Service

Vue d’ensemble

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.

Spécifications

Synonymes

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-

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

FedEx DG Service

Pureté

≥96%

Noms et identifiants

Pubchem Sid

504754025

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754025

Sourires canoniques

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

Isomères SMILES

CC(C)CC(=O)Cl

WGK Allemagne

3

Numéro ONU

2920

Groupe d'emballage

II

Poids moléculaire

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
    • Classe Acyl halides
      • Subclass Acyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Classe: 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

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive.
• Indice de réfraction: 1.416
• Point d'éclair (°F): 87.8°F
• Point d'éclair (°C): 31 °C
• Point d'ébullition (°C): 115-117℃
• Poids moléculaire: 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥96% 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 108-12-3, the molecular formula is C5H9ClO, and the molecular weight is 120.58 g/mol. InChIKey ISULZYQDGYXDFW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.