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881181-55-1 | ACETALDEHYDE, 2-[[1-[(ACETYLOXY)METHYL]-4-OXO-2,5-CYCLOHEXADIEN-1-YL]OXY]-
CAS No: 881181-55-1 Catalog No: AG004E4F MDL No:
Product Description
Catalog Number:
AG004E4F
Chemical Name:
ACETALDEHYDE, 2-[[1-[(ACETYLOXY)METHYL]-4-OXO-2,5-CYCLOHEXADIEN-1-YL]OXY]-
CAS Number:
881181-55-1
Molecular Formula:
C11H12O5
Molecular Weight:
224.2100
IUPAC Name:
[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]methyl acetate
InChI:
InChI=1S/C11H12O5/c1-9(13)15-8-11(16-7-6-12)4-2-10(14)3-5-11/h2-6H,7-8H2,1H3
InChI Key:
SLMFQTKBNZGPQO-UHFFFAOYSA-N
SMILES:
O=CCOC1(COC(=O)C)C=CC(=O)C=C1
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.068g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.212g/mol
Monoisotopic Mass:
224.068g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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