Hexyl Isocyanate - ≥98%(GC) , CAS No.2525-62-4

CAS: 2525-62-4 Cat. No.: H157416 Formula: C₇H₁₃NO Molecular Weight: 127.19 EC Number: 219-763-8

GRADE & PURITY ≥98%(GC)

Synonyms

EINECS 219-763-8 | Isocyanic Acid Hexyl Ester | AKOS009158659 | J-800358 | Hexyl isocyanate, 97% | 1-Propanaminium, 2-hydroxy-N,N-dimethyl-N-(1-methylethyl)-3-(1-naphthalenyloxy)- | Hexylisocyanate | Hexane, 1-isocyanato- | I0492 | 1-Isocyanatohexane # |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

EINECS 219-763-8 | Isocyanic Acid Hexyl Ester | AKOS009158659 | J-800358 | Hexyl isocyanate, 97% | 1-Propanaminium, 2-hydroxy-N,N-dimethyl-N-(1-methylethyl)-3-(1-naphthalenyloxy)- | Hexylisocyanate | Hexane, 1-isocyanato- | I0492 | 1-Isocyanatohexane # |

Specifications & Purity

≥98%(GC)

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%(GC)

Names and Identifiers

Pubchem Sid

504754976

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754976

Canonical Smiles

CCCCCCN=C=O

IUPAC Name

1-isocyanatohexane

InChIKey

ANJPRQPHZGHVQB-UHFFFAOYSA-N

INCHI

1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3

Isomeric SMILES

CCCCCCN=C=O

WGK Germany

3

Molecular Weight

127.19

Reaxy-Rn

1751836

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1751836&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Isocyanates

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Isocyanates
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
• External Descriptors: isocyanates

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: Air and moisture sensitive,heat sensitive
• Refractive Index: 1.4190 to 1.4210
• Flash Point(°F): 138.2 °F
• Flash Point(°C): 60°C
• Boil Point(°C): 164°C
• Molecular Weight: 127.180 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 127.1 Da
• Monoisotopic Mass: 127.1 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 95.100
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2525-62-4, the molecular formula is C7H13NO, and the molecular weight is 127.19 g/mol. InChIKey ANJPRQPHZGHVQB-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.