Isooctyl 3-mercaptopropionate
Product Information
Molecular Formula
C11H22O2S
Molecular Weight
218.36
Description
Polymerization modifier: crosslinking agent, chain transfer agent.
Synonyms
6-Methylheptyl 3-mercaptopropanoate; Propanoic acid, 3-mercapto-, isooctyl ester
IUPAC Name
6-methylheptyl 3-sulfanylpropanoate
SMILES
CC(C)CCCCCOC(=O)CCS
InChI
InChI=1S/C11H22O2S/c1-10(2)6-4-3-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3
InChI Key
ZHUWXKIPGGZNJW-UHFFFAOYSA-N
Boiling Point
285.9 °C at 760 mmHg
Flash Point
14 °F
Purity
95 %
Density
0.957 g/cm3
Refractive Index
n20/D 1.458 (lit.)
Safety Information
Hazards
H225
Precautionary Statement
P210
Computed Properties
XLogP3
3.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
9
Exact Mass
218.13405111 g/mol
Monoisotopic Mass
218.13405111 g/mol
Topological Polar Surface Area
27.3Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
146
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
