1-Chloro-2-methylpropyl propionate - ≥95% , CAS No.58304-65-7

CAS: 58304-65-7 Cat. No.: C194059 Formule: C₇H₁₃ClO₂ Poids moléculaire: 164.63

GRADE & PURITY ≥95%

Synonyms

(1-chloro-2-methylpropyl) propanoate | 1-Chloroisobutyl propanoate | DTXSID40506031 | A869482 | SCHEMBL1171744 | IMIXSAYOLYBZBI-UHFFFAOYSA-N | 1-CHLOROISOBUTYL PROPIONATE | 1-Chloroisobutyl propionate (Technical Grade) | 1-Chloro-2-methylpropyl propionate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

(1-chloro-2-methylpropyl) propanoate | 1-Chloroisobutyl propanoate | DTXSID40506031 | A869482 | SCHEMBL1171744 | IMIXSAYOLYBZBI-UHFFFAOYSA-N | 1-CHLOROISOBUTYL PROPIONATE | 1-Chloroisobutyl propionate (Technical Grade) | 1-Chloro-2-methylpropyl propionate

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

• Pubchem Sid: 528769254
• Sourires canoniques: CCC(=O)OC(C(C)C)Cl
• IUPAC Name: (1-chloro-2-methylpropyl) propanoate
• InChIKey: IMIXSAYOLYBZBI-UHFFFAOYSA-N
• INCHI: 1S/C7H13ClO2/c1-4-6(9)10-7(8)5(2)3/h5,7H,4H2,1-3H3
• Isomères SMILES: CCC(=O)OC(C(C)C)Cl
• Poids moléculaire: 164.63
• Reaxy-Rn: 1754568
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754568&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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

• Poids moléculaire: 164.630 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 164.06 Da
• Monoisotopic Mass: 164.06 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 112.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1