Chlorocarbonic acid-(1-ethyl-butyl ester) - ≥85%(NMR) , CAS No.58906-64-2

CAS: 58906-64-2 Cat. No.: C194092 Formule: C₇H₁₃ClO₂ Poids moléculaire: 164.63 Numéro CE: 807-901-5

Synonyms

2-Ethylbutyl carbonochloridate|58906-64-2|2-ethylbutyl chloroformate|Chlorocarbonic acid-(1-ethyl-butyl ester)|Carbonochloridic acid, 2-ethylbutyl ester|2-ethyl-1-butyl chloroformate|9A2UY643ND|SCHEMBL7757259|DTXSID10711155|VUUZCSIOWVZJQB-UHFFFAOYSA-N|GEO

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

2-Ethylbutyl carbonochloridate | 58906-64-2 | 2-ethylbutyl chloroformate | Chlorocarbonic acid-(1-ethyl-butyl ester) | Carbonochloridic acid, 2-ethylbutyl ester | 2-ethyl-1-butyl chloroformate | 9A2UY643ND | SCHEMBL7757259 | DTXSID10711155 | VUUZCSIOWVZJQB-UHFFFAOYSA-N | GEO

Spécifications et pureté

≥85%(NMR)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

CCC(CC)COC(=O)Cl

IUPAC Name

2-ethylbutyl carbonochloridate

InChIKey

VUUZCSIOWVZJQB-UHFFFAOYSA-N

INCHI

1S/C7H13ClO2/c1-3-6(4-2)5-10-7(8)9/h6H,3-5H2,1-2H3

Isomères SMILES

CCC(CC)COC(=O)Cl

Poids moléculaire

164.63

Reaxy-Rn

1750736

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1750736&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Organic carbonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Organic carbonic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic carbonic acids and derivatives
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof.
• 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: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• 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: 99.800
• 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