3-Ethoxymethylene-2,4-pentanedione - ≥97% , CAS No.33884-41-2

CAS: 33884-41-2 Cat. No.: E696714 분자식: C₈H₁₂O₃ 분자량: 156.18 EC 번호: 119-496-6 PubChem CID: 240418

GRADE & PURITY ≥97%

Synonyms

3-(Ethoxymethylene)pentane-2,4-dione

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

동의어

3-(Ethoxymethylene)pentane-2,4-dione

사양 및 순도

≥97%

보관 조건

Store at 2-8°C,Desiccated

배송

Wet ice

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순수함

≥97%

이름과 식별자

정식 스마일

CCOC=C(C(=O)C)C(=O)C

IUPAC Name

3-(ethoxymethylidene)pentane-2,4-dione

InChIKey

ITTXGKOHFZJUEX-UHFFFAOYSA-N

INCHI

1S/C8H12O3/c1-4-11-5-8(6(2)9)7(3)10/h5H,4H2,1-3H3

이성체 SMILES

CCOC=C(C(=O)C)C(=O)C

PubChem CID

240418

분자량

156.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Alpha-branched alpha,beta-unsaturated ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Alpha-branched alpha,beta-unsaturated ketones
• Alternative Parents: Vinylogous esters Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-branched alpha,beta-unsaturated-ketone - Vinylogous ester - Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
• 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: 156.180 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 156.079 Da
• Monoisotopic Mass: 156.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 176.000
• 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