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168134-57-4 | Pentanal, 5-(acetyloxy)-2,4-dimethyl-, (2R,4S)-
CAS No: 168134-57-4 Catalog No: AG001XUE MDL No:
Product Description
Catalog Number:
AG001XUE
Chemical Name:
Pentanal, 5-(acetyloxy)-2,4-dimethyl-, (2R,4S)-
CAS Number:
168134-57-4
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
IUPAC Name:
[(2S,4R)-2,4-dimethyl-5-oxopentyl] acetate
InChI:
InChI=1S/C9H16O3/c1-7(5-10)4-8(2)6-12-9(3)11/h5,7-8H,4,6H2,1-3H3/t7-,8+/m1/s1
InChI Key:
VPJGRXDHGORXSS-SFYZADRCSA-N
SMILES:
O=C[C@@H](C[C@@H](COC(=O)C)C)C
Properties
Complexity:
154
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
172.11g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.224g/mol
Monoisotopic Mass:
172.11g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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