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METHYL 4-(4-METHOXYPHENYL)-2,4-DIOXOBUTANOATE , CAS No.39757-31-8
Discover METHYL 4-(4-METHOXYPHENYL)-2,4-DIOXOBUTANOATE by Aladdin Scientific in for only $100.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
methyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate | 39757-31-8 | NSC208707 | Methyl 4-methoxy-a,g-dioxo-benzenebutanoate | SCHEMBL3365857 | DTXSID80308733 | methyl (4-methoxybenzoyl)pyruvate | RSKKVNLCWKPWEI-UHFFFAOYSA-N | MFCD04967380 | STK299948 | AKOS000267057 | NSC-208707 | BB 0
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbonyl compounds
Intermediate Tree Nodes
Ketones - Aryl ketones - Phenylketones
Direct Parent
Alkyl-phenylketones
Alternative Parents
Butyrophenones Phenoxy compounds Methoxybenzenes Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Anisoles Fatty acid esters Beta-diketones Alkyl aryl ethers Alpha-keto acids and derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyl-phenylketone - Butyrophenone - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Aryl alkyl ketone - Gamma-keto acid - Phenol ether - Alkyl aryl ether - 1,3-diketone - Fatty acid ester - Alpha-keto acid - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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.
Names and Identifiers
IUPAC Name
methyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate
INCHI
InChI=1S/C12H12O5/c1-16-9-5-3-8(4-6-9)10(13)7-11(14)12(15)17-2/h3-6H,7H2,1-2H3
InChIKey
RSKKVNLCWKPWEI-UHFFFAOYSA-N
Smiles
COC1=CC=C(C=C1)C(=O)CC(=O)C(=O)OC
Isomeric SMILES
COC1=CC=C(C=C1)C(=O)CC(=O)C(=O)OC
Molecular Weight
236.226
Reaxy-Rn
914766
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=914766&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
236.220 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
236.068 Da
Monoisotopic Mass
236.068 Da
Topological Polar Surface Area
69.700 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
302.000
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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