Ethyl 2-nitrobutyrate - ≥96% , CAS No.2531-81-9

CAS: 2531-81-9 Cat. No.: E169051 분자식: C₆H₁₁NO₄ 분자량: 161.16 EC 번호: 621-904-7

GRADE & PURITY ≥96%

Synonyms

Ethyl 2-nitrobuytrate | ETHYL2-NITROBUTYRATE | MFCD00075585 | AKOS024386574 | DTXSID80395345 | J-015933 | SCHEMBL1483917 | 2-nitrobutanoic acid ethyl ester | ethyl a-nitrobutyrate | 2-nitro-butyric acid ethyl ester | ethyl 2-nitrobutanoate | FT-0656313 |

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

Ethyl 2-nitrobuytrate | ETHYL2-NITROBUTYRATE | MFCD00075585 | AKOS024386574 | DTXSID80395345 | J-015933 | SCHEMBL1483917 | 2-nitrobutanoic acid ethyl ester | ethyl a-nitrobutyrate | 2-nitro-butyric acid ethyl ester | ethyl 2-nitrobutanoate | FT-0656313 |

사양 및 순도

≥96%

보관 조건

Room temperature

배송

Normal

순수함

≥96%

이름과 식별자

• 정식 스마일: CCC(C(=O)OCC)[N+](=O)[O-]
• IUPAC Name: ethyl 2-nitrobutanoate
• InChIKey: IENPWWUIYXMCJY-UHFFFAOYSA-N
• INCHI: 1S/C6H11NO4/c1-3-5(7(9)10)6(8)11-4-2/h5H,3-4H2,1-2H3
• 이성체 SMILES: CCC(C(=O)OCC)[N+](=O)[O-]
• 분자량: 161.16
• Reaxy-Rn: 386630
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386630&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Fatty acid esters Carboxylic acid esters C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Fatty acid ester - Fatty acyl - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic oxide - Organic salt - Organic cation - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

화학 및 물리적 특성

• 분자량: 161.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 161.069 Da
• Monoisotopic Mass: 161.069 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2531-81-9, the molecular formula is C6H11NO4, and the molecular weight is 161.16 g/mol. InChIKey IENPWWUIYXMCJY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.