Butanedioic acid, 2-methylene-, 1,4-dibutyl ester
Product Information
Molecular Formula
C13H22O4
Molecular Weight
242.31
Description
Bis(2-ethylhexyl)sebacate has been used as a platicizer for styrene resins, PVC, nitrocelluloses, and other plastics. Bis(2-ethylhexyl)sebacate has been used in the construction of ion-selective polymeric membrane electrodes.
Synonyms
Butanedioic acid, methylene-, dibutyl ester; Dibutyl 2-methylenesuccinate; methylene-butanedioicacidibutylester; Succinic acid, methylene-, dibutyl ester; Dibutyl methylenesuccinate; Dibutyl itaconate
IUPAC Name
dibutyl 2-methylidenebutanedioate
SMILES
CCCCOC(=O)CC(=C)C(=O)OCCCC
InChI
InChI=1S/C13H22O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h3-10H2,1-2H3
InChI Key
OGVXYCDTRMDYOG-UHFFFAOYSA-N
Boiling Point
284 °C(lit.)
Flash Point
>235.4 °F
Purity
98%
Density
0.989g/cm3
Appearance
Colorless clear liquid
Refractive Index
n20/D 1.444 (lit.)
Computed Properties
XLogP3
3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
11
Exact Mass
242.15180918 g/mol
Monoisotopic Mass
242.15180918 g/mol
Topological Polar Surface Area
52.6Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
258
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
