n-Butylnitrate - ≥95% , CAS No.928-45-0

CAS: 928-45-0 Cat. No.: N334844 Molecular Weight: 119.12

GRADE & PURITY ≥95%

Synonyms

AKOS006275352 | FT-0633111 | 00YK6AM7PG | UNII-00YK6AM7PG | BS-29735 | EINECS 213-172-9 | 1-butyl nitrate | Q5003174 | BUTYL NITRATE | SCHEMBL326035 | DTXSID70239143 | QQHZPQUHCAKSOL-UHFFFAOYSA-N | n-BUTYL NITRATE | n-Butylnitrate | Nitric acid, butyl est

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads,FedEx DG Service

Specifications

Synonyms

AKOS006275352 | FT-0633111 | 00YK6AM7PG | UNII-00YK6AM7PG | BS-29735 | EINECS 213-172-9 | 1-butyl nitrate | Q5003174 | BUTYL NITRATE | SCHEMBL326035 | DTXSID70239143 | QQHZPQUHCAKSOL-UHFFFAOYSA-N | n-BUTYL NITRATE | n-Butylnitrate | Nitric acid, butyl est

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads, FedEx DG Service

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488181866
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181866
• Canonical Smiles: CCCCO[N+](=O)[O-]
• IUPAC Name: butyl nitrate
• InChIKey: QQHZPQUHCAKSOL-UHFFFAOYSA-N
• INCHI: 1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3
• Isomeric SMILES: CCCCO[N+](=O)[O-]
• Molecular Weight: 119.12
• Reaxy-Rn: 1701855
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1701855&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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Dichloromethane, Ether and Ethyl Acetate
• Boil Point(°C): ~134.45° C (Predicted)
• Molecular Weight: 119.120 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 119.058 Da
• Monoisotopic Mass: 119.058 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 68.200
• 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