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131123-56-3 | 4H-Pyran-4-one, 3,6-bis(hydroxymethyl)-2-methyl-
CAS No: 131123-56-3 Catalog No: AG000VK8 MDL No:
Product Description
Catalog Number:
AG000VK8
Chemical Name:
4H-Pyran-4-one, 3,6-bis(hydroxymethyl)-2-methyl-
CAS Number:
131123-56-3
Molecular Formula:
C8H10O4
Molecular Weight:
170.1626
IUPAC Name:
3,6-bis(hydroxymethyl)-2-methylpyran-4-one
InChI:
InChI=1S/C8H10O4/c1-5-7(4-10)8(11)2-6(3-9)12-5/h2,9-10H,3-4H2,1H3
InChI Key:
FEEAMUNPZANTSE-UHFFFAOYSA-N
SMILES:
OCc1cc(=O)c(c(o1)C)CO
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.058g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
170.164g/mol
Monoisotopic Mass:
170.058g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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