4-​hydroxy-​6-​(propan-​2-​yl)​-​2H-​pyran-​2-​one - ≥97% , CAS No.220809-37-0

CAS: 220809-37-0 Cat. No.: H175765 Molecular Weight: 154.165 EC Number: 877-747-1

GRADE & PURITY ≥97%

Synonyms

4-hydroxy-6-(propan-2-yl)-2H-pyran-2-one | AKOS006295658 | 4-Hydroxy-6-isopropyl-2H-pyran-2-one | 4-hydroxy-6-propan-2-ylpyran-2-one | P17311 | EN300-140755 | SCHEMBL17471243 | 4-hydroxy-6-isopropyl-pyran-2-one | AS-53937 | MFCD06762851 | Z1198170475 | QJ

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-hydroxy-6-(propan-2-yl)-2H-pyran-2-one | AKOS006295658 | 4-Hydroxy-6-isopropyl-2H-pyran-2-one | 4-hydroxy-6-propan-2-ylpyran-2-one | P17311 | EN300-140755 | SCHEMBL17471243 | 4-hydroxy-6-isopropyl-pyran-2-one | AS-53937 | MFCD06762851 | Z1198170475 | QJ

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=CC(=O)O1)O
• IUPAC Name: 4-hydroxy-6-propan-2-ylpyran-2-one
• InChIKey: QJQGKFBKKILFFI-UHFFFAOYSA-N
• INCHI: 1S/C8H10O3/c1-5(2)7-3-6(9)4-8(10)11-7/h3-5,9H,1-2H3
• Isomeric SMILES: CC(C)C1=CC(=CC(=O)O1)O
• Molecular Weight: 154.165
• Reaxy-Rn: 10061870
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10061870&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranones and derivatives
• Alternative Parents: Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyranone - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
• 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

Chemical and Physical Properties

• Molecular Weight: 154.160 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 154.063 Da
• Monoisotopic Mass: 154.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 236.000
• 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

References

1. Delong Wang, Chunxia Yuan, Jing Li, Yali Fang, Zhijia Zhang.  (2023)  Synthesis of Pogostone-Inspired Dehydroacetic Acid Derivatives and Their Antifungal Activity against Sclerotinia sclerotiorum (Lib.) de Bary.  CHEMISTRY & BIODIVERSITY,  20  (6): (e202300128).  [PMID:37148476] [10.1002/cbdv.202300128]