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1,1-diethyl 3-oxocyclobutane-1,1-dicarboxylate - 97%, high purity , CAS No.99173-61-2
Discover 1,1-diethyl 3-oxocyclobutane-1,1-dicarboxylate by Aladdin Scientific in 97% for only $584.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
1,1-Diethyl 3-oxocyclobutane-1,1-dicarboxylate | 99173-61-2 | diethyl 3-oxocyclobutane-1,1-dicarboxylate | 1,1-Cyclobutanedicarboxylic acid, 3-oxo-, diethyl ester | MFCD20928423 | SCHEMBL3147434 | DTXSID10563393 | RNEYQVYRVAVAIF-UHFFFAOYSA-N | ZDA17361 | AKOS010209398 | SB11
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Dicarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Dicarboxylic acids and derivatives
Alternative Parents
Cyclic ketones Carboxylic acid esters Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
Dicarboxylic acid or derivatives - Cyclic ketone - Ketone - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
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
diethyl 3-oxocyclobutane-1,1-dicarboxylate
INCHI
InChI=1S/C10H14O5/c1-3-14-8(12)10(5-7(11)6-10)9(13)15-4-2/h3-6H2,1-2H3
InChIKey
RNEYQVYRVAVAIF-UHFFFAOYSA-N
Smiles
CCOC(=O)C1(CC(=O)C1)C(=O)OCC
Isomeric SMILES
CCOC(=O)C1(CC(=O)C1)C(=O)OCC
Molecular Weight
214.217
Reaxy-Rn
3305896
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3305896&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
214.210 g/mol
XLogP3
0.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
214.084 Da
Monoisotopic Mass
214.084 Da
Topological Polar Surface Area
69.700 Ų
Heavy Atom Count
15
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
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