4,5,6-Trimethoxy-2,3-dihydro-1H-inden-1-one - ≥95% , CAS No.16718-42-6

CAS: 16718-42-6 Cat. No.: T191414 Molecular Weight: 222.24 PubChem CID: 19021700

GRADE & PURITY ≥95%

Synonyms

SCHEMBL6113045 | F52183 | 1H-Inden-1-one, 2,3-dihydro-4,5,6-trimethoxy- | 4,5,6-trimethoxy-2,3-dihydro-1H-inden-1-one | DTXSID20597467 | MFCD00757261 | AKOS010641425 | 4,5,6-trimethoxyindan-1-one | A882266 | 4,5,6-trimethoxyindanone | 4,5,6-TRIMETHOXY-IND

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL6113045 | F52183 | 1H-Inden-1-one, 2, 3-dihydro-4, 5, 6-trimethoxy- | 4, 5, 6-trimethoxy-2, 3-dihydro-1H-inden-1-one | DTXSID20597467 | MFCD00757261 | AKOS010641425 | 4, 5, 6-trimethoxyindan-1-one | A882266 | 4, 5, 6-trimethoxyindanone | 4, 5, 6-TRIMETHOXY-IND

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504768808
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768808
• Canonical Smiles: COC1=C(C(=C2CCC(=O)C2=C1)OC)OC
• IUPAC Name: 4,5,6-trimethoxy-2,3-dihydroinden-1-one
• InChIKey: WAYMAQYXINVUDB-UHFFFAOYSA-N
• INCHI: 1S/C12H14O4/c1-14-10-6-8-7(4-5-9(8)13)11(15-2)12(10)16-3/h6H,4-5H2,1-3H3
• Isomeric SMILES: COC1=C(C(=C2CCC(=O)C2=C1)OC)OC
• PubChem CID: 19021700
• Molecular Weight: 222.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl alkyl ketones Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Aryl alkyl ketone - Aryl ketone - Phenol ether - Anisole - Alkyl aryl ether - Ketone - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone group.
• 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: 222.240 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 222.089 Da
• Monoisotopic Mass: 222.089 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 266.000
• 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