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2,2-Dimethyl-5-phenyl-1,3-dioxane-4,6-dione - >98.0%(T), high purity , CAS No.15231-78-4
Basic Description
Synonyms
W-200130 | MFCD00006636 | 2,2-dimethyl-5-phenyl-[1,3]dioxane-4,6-dione | 1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-phenyl- | EINECS 239-278-5 | FT-0609265 | DTXSID20164996 | AKOS005257530 | GEO-01209 | SCHEMBL1713659 | A884028 | AI3-39040 | 1,3-Dioxane-4,6-di
Specifications & Purity
≥98%(T)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Ethers
Intermediate Tree Nodes
Acetals
Direct Parent
Ketals
Alternative Parents
Dicarboxylic acids and derivatives Benzene and substituted derivatives 1,3-dioxanes 1,3-dicarbonyl compounds Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Ketal - Benzenoid - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Meta-dioxane - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
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.
Names and Identifiers
IUPAC Name
2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione
INCHI
InChI=1S/C12H12O4/c1-12(2)15-10(13)9(11(14)16-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKey
NTUAHNQWHPQAMB-UHFFFAOYSA-N
Smiles
CC1(OC(=O)C(C(=O)O1)C2=CC=CC=C2)C
Isomeric SMILES
CC1(OC(=O)C(C(=O)O1)C2=CC=CC=C2)C
Molecular Weight
220.22
Beilstein
19(3/4)1989
Reaxy-Rn
166017
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=166017&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
220.220 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
220.074 Da
Monoisotopic Mass
220.074 Da
Topological Polar Surface Area
52.600 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
282.000
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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H2409132