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101513-14-8 | 2-Butenal, 4,4-bis(acetyloxy)-2-methyl-, (Z)- (9CI)
CAS No: 101513-14-8 Catalog No: AG0004O6 MDL No:
Product Description
Catalog Number:
AG0004O6
Chemical Name:
2-Butenal, 4,4-bis(acetyloxy)-2-methyl-, (Z)- (9CI)
CAS Number:
101513-14-8
Molecular Formula:
C9H12O5
Molecular Weight:
200.1886
IUPAC Name:
(1-acetyloxy-3-methyl-4-oxobut-2-enyl) acetate
InChI:
InChI=1S/C9H12O5/c1-6(5-10)4-9(13-7(2)11)14-8(3)12/h4-5,9H,1-3H3
InChI Key:
ZONLFTZQOACGCL-UHFFFAOYSA-N
SMILES:
O=C/C(=C\C(OC(=O)C)OC(=O)C)/C
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
200.068g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
200.19g/mol
Monoisotopic Mass:
200.068g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.3
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