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85567-31-3 | 2-Butenoic acid,3-methyl-, 2-ethylhexyl ester
CAS No: 85567-31-3 Catalog No: AG004R0W MDL No:
Product Description
Catalog Number:
AG004R0W
Chemical Name:
2-Butenoic acid,3-methyl-, 2-ethylhexyl ester
CAS Number:
85567-31-3
Molecular Formula:
C13H24O2
Molecular Weight:
212.3285
IUPAC Name:
2-ethylhexyl 3-methylbut-2-enoate
InChI:
InChI=1S/C13H24O2/c1-5-7-8-12(6-2)10-15-13(14)9-11(3)4/h9,12H,5-8,10H2,1-4H3
InChI Key:
NSVANSSPRLTRGK-UHFFFAOYSA-N
SMILES:
CCCCC(COC(=O)C=C(C)C)CC
EC Number:
287-745-7
Properties
Complexity:
203
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.178g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
212.333g/mol
Monoisotopic Mass:
212.178g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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