Isobutyl nitrate - ≥98% , CAS No.543-29-3

CAS: 543-29-3 Cat. No.: I334869 Summenformel: C₄H₉NO₃ Molekulargewicht: 119.12 EG-Nummer: 208-842-2

GRADE & PURITY ≥98%

Synonyms

isobutylnitrat | EINECS 208-842-2 | Nitric acid, 2-methylpropyl ester | UNII-356EF349VI | AKOS015912697 | ISOBUTYL NITRATE | SCHEMBL324571 | nitric acid isobutyl ester | Q27256428 | Isobutylnitrate | Nitric acid, isobutyl ester | 2-methylpropyl nitrate |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

isobutylnitrat | EINECS 208-842-2 | Nitric acid, 2-methylpropyl ester | UNII-356EF349VI | AKOS015912697 | ISOBUTYL NITRATE | SCHEMBL324571 | nitric acid isobutyl ester | Q27256428 | Isobutylnitrate | Nitric acid, isobutyl ester | 2-methylpropyl nitrate |

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504752039
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752039
• Kanonisches Lächeln: CC(C)CO[N+](=O)[O-]
• IUPAC Name: 2-methylpropyl nitrate
• InChIKey: LNNXFUZKZLXPOF-UHFFFAOYSA-N
• INCHI: 1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
• Isomere SMILES: CC(C)CO[N+](=O)[O-]
• Molekulargewicht: 119.12
• Reaxy-Rn: 1701848
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1701848&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 123° C (lit.)
• Molekulargewicht: 119.120 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• 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: 75.800
• 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