Diethyl 2-allyl-2-(2-methylallyl)malonate - CAS 5309-50-2

Catalog:	BB062894
Product Name:	Diethyl 2-allyl-2-(2-methylallyl)malonate
CAS:	5309-50-2
Synonyms:	Diethyl allylmethallylmalonate; 4,4-Dicarbethoxy-2-methyl-1,6-heptadiene; Diethyl 2-(2-methyl-2-propenyl)-2-(2-propenyl)malonate; (2-methyl-2-propenyl)-2-propenyl-propanedioic Acid Diethyl Ester

Technical Data

IUPAC Name:	diethyl 2-(2-methylprop-2-enyl)-2-prop-2-enylpropanedioate
Description:	Diethyl 2-allyl-2-(2-methylallyl)malonate is anintermediate in the synthesis of 5-Allyl-5-methallyl-barbituric Acid can be used as analyte in analytical study for identification of impurities in bulk butalbital by HPLC using UV detection, MS and NMR characterization.
Molecular Weight:	254.32
Molecular Formula:	C14H22O4
Canonical SMILES:	CCOC(=O)C(CC=C)(CC(=C)C)C(=O)OCC
InChI:	InChI=1S/C14H22O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h6H,1,4,7-10H2,2-3,5H3
InChI Key:	SBCXXCUHJQSEFQ-UHFFFAOYSA-N
Solubility:	Chloroform, Ethyl Acetate
Appearance:	Colourless Liquid
Storage:	Refrigerator
References:	Ryan, T. W. Anal. Lett., 31, 2447-2456 (1998).

Complexity:	313
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	254.15180918
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	254.15180918
Rotatable Bond Count:	10
Topological Polar Surface Area:	52.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6