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

CAS: 543-29-3 Cat. No.: I334869 分子式: C₄H₉NO₃ 分子量: 119.12 EC番号: 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

同義語

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 |

仕様と純度

≥98%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

パブケム・シド

504752039

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504752039

カノニカル・スマイル

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

異性体SMILES

CC(C)CO[N+](=O)[O-]

分子量

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
    • 分類 Organic oxoanionic compounds
      • Subclass Organic nitrates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 沸点（°C）: 123° C (lit.)
• 分子量: 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