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2029-49-4 | 4H-Pyran-4-one, 3-hydroxy-2,6-bis(hydroxymethyl)-
CAS No: 2029-49-4 Catalog No: AG0028JE MDL No:MFCD00110732
Product Description
Catalog Number:
AG0028JE
Chemical Name:
4H-Pyran-4-one, 3-hydroxy-2,6-bis(hydroxymethyl)-
CAS Number:
2029-49-4
Molecular Formula:
C7H8O5
Molecular Weight:
172.1354
MDL Number:
MFCD00110732
IUPAC Name:
3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one
InChI:
InChI=1S/C7H8O5/c8-2-4-1-5(10)7(11)6(3-9)12-4/h1,8-9,11H,2-3H2
InChI Key:
YZUXYQQFVNGYCA-UHFFFAOYSA-N
SMILES:
OCc1cc(=O)c(c(o1)CO)O
Properties
Complexity:
263
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.037g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
172.136g/mol
Monoisotopic Mass:
172.037g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.2
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