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114031-96-8 | Propanoic acid, 2-methyl-, 6-(hydroxymethyl)-4-oxo-4H-pyran-3-yl ester
CAS No: 114031-96-8 Catalog No: AG000ACO MDL No:
Product Description
Catalog Number:
AG000ACO
Chemical Name:
Propanoic acid, 2-methyl-, 6-(hydroxymethyl)-4-oxo-4H-pyran-3-yl ester
CAS Number:
114031-96-8
Molecular Formula:
C10H12O5
Molecular Weight:
212.1993
IUPAC Name:
[6-(hydroxymethyl)-4-oxopyran-3-yl] 2-methylpropanoate
InChI:
InChI=1S/C10H12O5/c1-6(2)10(13)15-9-5-14-7(4-11)3-8(9)12/h3,5-6,11H,4H2,1-2H3
InChI Key:
VJTZBIWUHJCOLQ-UHFFFAOYSA-N
SMILES:
OCc1occ(c(=O)c1)OC(=O)C(C)C
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.068g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
212.201g/mol
Monoisotopic Mass:
212.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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