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151331-32-7 | 3,3-Pentanediol
CAS No: 151331-32-7 Catalog No: AG001NA0 MDL No:
Product Description
Catalog Number:
AG001NA0
Chemical Name:
3,3-Pentanediol
CAS Number:
151331-32-7
Molecular Formula:
C5H12O2
Molecular Weight:
104.1476
IUPAC Name:
pentane-3,3-diol
InChI:
InChI=1S/C5H12O2/c1-3-5(6,7)4-2/h6-7H,3-4H2,1-2H3
InChI Key:
LMSZCVVFFIXEKO-UHFFFAOYSA-N
SMILES:
CCC(CC)(O)O
Properties
Complexity:
44
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
104.084g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
104.149g/mol
Monoisotopic Mass:
104.084g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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