Amyl Nitrate - ≥98%(GC) , CAS No.1002-16-0

CAS: 1002-16-0 Cat. No.: A165297 Molecular Weight: 133.15 EC Number: 213-684-2

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS009031516 | InChI=1/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H | Amyl nitrate | MFCD00059177 | UN 1112 | A0453 | Amyl nitrate [UN1112] [Flammable liquid] | Nitrate D'amyle | FT-0693041 | SCHEMBL44076 | Z77A64H8TF | BRN 1702825 | Pentyl nitrate | UNII-Z77A

Storage

Protected from light,Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

AKOS009031516 | InChI=1/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2, 1H | Amyl nitrate | MFCD00059177 | UN 1112 | A0453 | Amyl nitrate [UN1112] [Flammable liquid] | Nitrate D'amyle | FT-0693041 | SCHEMBL44076 | Z77A64H8TF | BRN 1702825 | Pentyl nitrate | UNII-Z77A

Specifications & Purity

≥98%(GC)

Storage

Protected from light, Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488183468
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183468
• Canonical Smiles: CCCCCO[N+](=O)[O-]
• IUPAC Name: pentyl nitrate
• InChIKey: HSNWZBCBUUSSQD-UHFFFAOYSA-N
• INCHI: 1S/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3
• Isomeric SMILES: CCCCCO[N+](=O)[O-]
• RTECS: QV0600000
• UN Number: 1112
• Packing Group: III
• Molecular Weight: 133.15
• Reaxy-Rn: 1702825
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1702825&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organic oxoanionic compounds
      • Subclass Organic nitrates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organic oxoanionic compounds
• Subclass: Organic nitrates
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl nitrates
• Alternative Parents: Organic nitro compounds Organic nitric acids and derivatives Organooxygen compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkyl nitrate - Organic nitro compound - Organic nitric acid or derivatives - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl group.
• 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

• Solubility: Insoluble in water
• Sensitivity: light & air sensitive
• Refractive Index: 1.41
• Flash Point(°C): 52°C
• Boil Point(°C): 157°C
• Molecular Weight: 133.150 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 133.074 Da
• Monoisotopic Mass: 133.074 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 78.800
• 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