2,4-Pentanediol
Product Information
Molecular Formula
C5H12O2
Molecular Weight
104.15
Description
2,4-Pentanediol (CAS# 625-69-4) is a useful research chemical.
Synonyms
pentane-2,4-diol
IUPAC Name
pentane-2,4-diol
SMILES
CC(CC(C)O)O
InChI
InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3
InChI Key
GTCCGKPBSJZVRZ-UHFFFAOYSA-N
Boiling Point
199.5 °C at 760 mmHg
Flash Point
213.8 °CF
Purity
95 %
Density
0.95 g/cm3
Appearance
Clear colorless to light yellow liquid
Refractive Index
n20/D 1.435 (lit.)
LogP
0.13810
Computed Properties
XLogP3
0.1
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
104.083729621 g/mol
Monoisotopic Mass
104.083729621 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
7
Formal Charge
0
Complexity
39.3
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
