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82539-93-3 | butyl prop-2-enoate; 2-ethylhexyl prop-2-enoate; methyl 2-methylprop-2-enoate; 2-methylprop-2-enoic acid; styrene
CAS No: 82539-93-3 Catalog No: AG004Z65 MDL No:
Product Description
Catalog Number:
AG004Z65
Chemical Name:
butyl prop-2-enoate; 2-ethylhexyl prop-2-enoate; methyl 2-methylprop-2-enoate; 2-methylprop-2-enoic acid; styrene
CAS Number:
82539-93-3
Molecular Formula:
C35H54O8
Molecular Weight:
602.7985
IUPAC Name:
butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;styrene
InChI:
InChI=1S/C11H20O2.C8H8.C7H12O2.C5H8O2.C4H6O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-3(2)4(5)6/h6,10H,3-5,7-9H2,1-2H3;2-7H,1H2;4H,2-3,5-6H2,1H3;1H2,2-3H3;1H2,2H3,(H,5,6)
InChI Key:
MCIQYWZNKNDRKC-UHFFFAOYSA-N
SMILES:
OC(=O)C(=C)C.COC(=O)C(=C)C.C=Cc1ccccc1.CCCCC(COC(=O)C=C)CC.CCCCOC(=O)C=C
Properties
Complexity:
495
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
602.382g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
602.809g/mol
Monoisotopic Mass:
602.382g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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