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6-Acetyl-2，2-dimethylchroman-4-one - ≥98%, high purity , CAS No.68799-41-7
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrans
Subclass
1-benzopyrans
Intermediate Tree Nodes
Not available
Direct Parent
2,2-dimethyl-1-benzopyrans
Alternative Parents
Chromones Acetophenones Aryl alkyl ketones Alkyl aryl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
2,2-dimethyl-1-benzopyran - Chromone - Acetophenone - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Benzenoid - Ketone - Oxacycle - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
6-acetyl-2,2-dimethyl-3H-chromen-4-one
INCHI
InChI=1S/C13H14O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6H,7H2,1-3H3
InChIKey
CKWLEUNYCBGFGC-UHFFFAOYSA-N
Smiles
CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C
Isomeric SMILES
CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C
Alternate CAS
68799-41-7
PubChem CID
10398468
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
218.250 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
218.094 Da
Monoisotopic Mass
218.094 Da
Topological Polar Surface Area
43.400 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
319.000
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
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