11N-831 , CAS No.82349-56-2

CAS: 82349-56-2 Cat. No.: N1291981 Formula: C₁₃H₁₂O₄ Molecular Weight: 232.23 PubChem CID: 240415

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C(=CC1=CC2=C(C=C1)OCO2)C(=O)C
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethylidene)pentane-2,4-dione
• InChIKey: ZTUATTROAWGFAW-UHFFFAOYSA-N
• INCHI: 1S/C13H12O4/c1-8(14)11(9(2)15)5-10-3-4-12-13(6-10)17-7-16-12/h3-6H,7H2,1-2H3
• Isomeric SMILES: CC(=O)C(=CC1=CC2=C(C=C1)OCO2)C(=O)C
• PubChem CID: 240415
• Molecular Weight: 232.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Benzenoids Alpha-branched alpha,beta-unsaturated ketones Enones Acryloyl compounds Ketones Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 232.230 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 232.074 Da
• Monoisotopic Mass: 232.074 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 342.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 82349-56-2, the molecular formula is C13H12O4, and the molecular weight is 232.23 g/mol. InChIKey ZTUATTROAWGFAW-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.