Dehydroacetic acid - ≥98% , CAS No.520-45-6

CAS: 520-45-6 Cat. No.: D106379 Fórmula: C₈H₈O₄ Peso molecular: 168.15 Beilstein Registry Number: 6129 Número CE: 208-293-9

GRADE & PURITY ≥98%

Synonyms

DHA | 2H-Pyran-2, 3-acetyl-6-methyl- | 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione, enol form | 4-Hexenoic acid, 2-acetyl-5-hydroxy-3-oxo-, .delta.-lactone | 4-Hexenoic acid, .delta.-lactone | Q63088091 | D0039 | NSC8770 | NSC-8770 | WLN: T6OV DV CHJ CV1 F1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DHA | 2H-Pyran-2, 3-acetyl-6-methyl- | 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione, enol form | 4-Hexenoic acid, 2-acetyl-5-hydroxy-3-oxo-, .delta.-lactone | 4-Hexenoic acid, .delta.-lactone | Q63088091 | D0039 | NSC8770 | NSC-8770 | WLN: T6OV DV CHJ CV1 F1

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488187690

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187690

Sorrisos canónicos

CC1=CC(=O)C(C(=O)O1)C(=O)C

IUPAC Name

3-acetyl-6-methylpyran-2,4-dione

InChIKey

PGRHXDWITVMQBC-UHFFFAOYSA-N

INCHI

1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3

SMILES isoméricas

CC1=CC(=O)C(C(=O)O1)C(=O)C

WGK Alemanha

1

RTECS

UP8050000

CAS alternativo

771-03-9

Peso molecular

168.15

Beilstein

6129

Reaxy-Rn

6129

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6129&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydropyranones
• Alternative Parents: Beta-diketones Enol esters Lactones Cyclic ketones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Dihydropyranone - 1,3-diketone - 1,3-dicarbonyl compound - Enol ester - Cyclic ketone - Lactone - Ketone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxide - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
• 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

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol, Ether, Benzene, Acetone, Ethanol and Carbon tetrachloride；Slightly soluble in Propylene glycol
• Ponto de inflamação (°F): 314.6 °F
• Ponto de inflamação (°C): 157 °C
• Ponto de ebulição (°C): 269.9°C
• Ponto de fusão (°C): 109-111°C
• Peso molecular: 168.150 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 287.000
• 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