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101223-02-3 | 2-Hexenal, 4-(acetyloxy)-5-hydroxy-, (2E,4R,5S)-
CAS No: 101223-02-3 Catalog No: AG0003ZG MDL No:
Product Description
Catalog Number:
AG0003ZG
Chemical Name:
2-Hexenal, 4-(acetyloxy)-5-hydroxy-, (2E,4R,5S)-
CAS Number:
101223-02-3
Molecular Formula:
C8H12O4
Molecular Weight:
172.1785
IUPAC Name:
(2-hydroxy-6-oxohex-4-en-3-yl) acetate
InChI:
InChI=1S/C8H12O4/c1-6(10)8(4-3-5-9)12-7(2)11/h3-6,8,10H,1-2H3
InChI Key:
SHLAUVVFSGLENR-UHFFFAOYSA-N
SMILES:
O=C/C=C/[C@H]([C@@H](O)C)OC(=O)C
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.074g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
172.18g/mol
Monoisotopic Mass:
172.074g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
XLogP3:
-0.3
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