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

CAS: 520-45-6 Cat. No.: D106379 Formula: C₈H₈O₄ Peso molecolare: 168.15 Beilstein Registry Number: 6129 Numero EC: 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

Sinonimi

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

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488187690

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri SMILES

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

WGK Germania

1

RTECS

UP8050000

CAS alternativo

771-03-9

Peso molecolare

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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in Methanol, Ether, Benzene, Acetone, Ethanol and Carbon tetrachloride；Slightly soluble in Propylene glycol
• Punto di infiammabilità (°F): 314.6 °F
• Punto di infiammabilità (°C): 157 °C
• Punto di ebollizione (°C): 269.9°C
• Punto di fusione (°C): 109-111°C
• Peso molecolare: 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