Ethyl 6-isocyanatohexanoate - ≥98% , CAS No.5100-36-7

CAS: 5100-36-7 Cat. No.: E352484 Formule: OCN(CH₂)₅CO₂C₂H₅ Poids moléculaire: 185.22 Numéro CE: 624-235-9

GRADE & PURITY ≥98%

Synonyms

6-isocyanatohexanoic acid ethyl ester | 6-isocyanato-hexanoic acid ethyl ester | ethyl 6-isocyanatocaproate | DTXSID20392535 | Ethyl 6-isocyanatohexanoate | FT-0626147 | A828390 | BP-13247 | Ethyl 6-isocyanatohexanoate, 98% | MFCD00078410 | Ethyl6-isocyan

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonymes

6-isocyanatohexanoic acid ethyl ester | 6-isocyanato-hexanoic acid ethyl ester | ethyl 6-isocyanatocaproate | DTXSID20392535 | Ethyl 6-isocyanatohexanoate | FT-0626147 | A828390 | BP-13247 | Ethyl 6-isocyanatohexanoate, 98% | MFCD00078410 | Ethyl6-isocyan

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

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

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504762565

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762565

Sourires canoniques

CCOC(=O)CCCCCN=C=O

IUPAC Name

ethyl 6-isocyanatohexanoate

InChIKey

ZCLBSYCOBSMTMV-UHFFFAOYSA-N

INCHI

1S/C9H15NO3/c1-2-13-9(12)6-4-3-5-7-10-8-11/h2-7H2,1H3

Isomères SMILES

CCOC(=O)CCCCCN=C=O

WGK Allemagne

3

Poids moléculaire

185.22

Reaxy-Rn

2413826

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2413826&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Isocyanates Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Isocyanate - Carboxylic acid ester - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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: 1.439 (lit.)
• Point d'ébullition (°C): 253° C (lit.)
• Poids moléculaire: 185.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 185.105 Da
• Monoisotopic Mass: 185.105 Da
• Topological Polar Surface Area: 55.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 185.000
• 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