3,5-ジオキソヘキサン酸メチル - ≥95% , CAS No.29736-80-9

CAS: 29736-80-9 Cat. No.: M192598 分子式: C₇H₁₀O₄ 分子量: 158.15

GRADE & PURITY ≥95%

Synonyms

Methyl3,5-dioxohexanoate | DTXSID00337065 | 2-(2-Chloroethyl)-1,2,3,4,5,6-hexahydrobenzo[c]azocine hydrochloride | DS-16555 | C74527 | AKOS015851473 | AMY17189 | SY108603 | 3,5-Dioxo-hexanoic acid methyl ester | FT-0757632 | Methyl 3,5-dioxohexanoate | SC

Storage

Room temperature

Shipped In

ノーマル

Specifications

同義語

Methyl3,5-dioxohexanoate | DTXSID00337065 | 2-(2-Chloroethyl)-1,2,3,4,5,6-hexahydrobenzo[c]azocine hydrochloride | DS-16555 | C74527 | AKOS015851473 | AMY17189 | SY108603 | 3,5-Dioxo-hexanoic acid methyl ester | FT-0757632 | Methyl 3,5-dioxohexanoate | SC

仕様と純度

≥95%

保管条件

Room temperature

入荷

ノーマル

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC(=O)CC(=O)CC(=O)OC
• IUPAC Name: methyl 3,5-dioxohexanoate
• InChIKey: JUKCTOHWTHYRPF-UHFFFAOYSA-N
• INCHI: 1S/C7H10O4/c1-5(8)3-6(9)4-7(10)11-2/h3-4H2,1-2H3
• 異性体SMILES: CC(=O)CC(=O)CC(=O)OC
• 分子量: 158.15
• Reaxy-Rn: 1860640
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1860640&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid methyl esters Beta-diketones Methyl esters Ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - 1,3-diketone - Fatty acid methyl ester - 1,3-dicarbonyl compound - Fatty acyl - Methyl ester - Carboxylic acid ester - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• 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

化学的性質と物理的性質

• 分子量: 158.150 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 158.058 Da
• Monoisotopic Mass: 158.058 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 183.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥95% 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 29736-80-9, the molecular formula is C7H10O4, and the molecular weight is 158.15 g/mol. InChIKey JUKCTOHWTHYRPF-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.