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

CAS: 5100-36-7 Cat. No.: E352484 Molecular Weight: 185.22 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762565
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762565
• Canonical Smiles: 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
• Isomeric SMILES: CCOC(=O)CCCCCN=C=O
• WGK Germany: 3
• Molecular Weight: 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
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Refractive Index: 1.439 (lit.)
• Boil Point(°C): 253° C (lit.)
• Molecular Weight: 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