Hexyl Nitrite - ≥95%(GC) , CAS No.638-51-7

CAS: 638-51-7 Cat. No.: H157340 Molecular Weight: 131.18 Beilstein Registry Number: 1(4)1699 EC Number: 680-102-5

GRADE & PURITY ≥95%(GC)

Synonyms

Nitrous acid, hexyl ester | DTXSID70213246 | STL453743 | SCHEMBL1425927 | BS-23578 | Hexyl nitrite | 1-hexyl nitrite | n-Hexyl nitrite | MFCD06797110 | Nitrous acid hexyl ester | J-802256 | H1066

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Nitrous acid, hexyl ester | DTXSID70213246 | STL453743 | SCHEMBL1425927 | BS-23578 | Hexyl nitrite | 1-hexyl nitrite | n-Hexyl nitrite | MFCD06797110 | Nitrous acid hexyl ester | J-802256 | H1066

Specifications & Purity

≥95%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504764094
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764094
• Canonical Smiles: CCCCCCON=O
• IUPAC Name: hexyl nitrite
• InChIKey: SGRWGISGVDVSJV-UHFFFAOYSA-N
• INCHI: 1S/C6H13NO2/c1-2-3-4-5-6-9-7-8/h2-6H2,1H3
• Isomeric SMILES: CCCCCCON=O
• Molecular Weight: 131.18
• Beilstein: 1(4)1699
• Reaxy-Rn: 1702621
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1702621&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic nitroso compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic O-nitroso compounds
• Alternative Parents: Alkyl nitrites Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic o-nitroso compound - Alkyl nitrite - Organic nitrite - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic o-nitroso compounds. These are organic compounds containing a n-nitroso group -ON=O.
• 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: Light Sensitive,Air Sensitive,Heat Sensitive
• Refractive Index: 1.4
• Flash Point(°C): 22 °C
• Boil Point(°C): 52°C/44mmHg(lit.)
• Molecular Weight: 131.170 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 131.095 Da
• Monoisotopic Mass: 131.095 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 66.100
• 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