1,16-Hexadecanediol
Product Information
Molecular Formula
C16H34O2
Molecular Weight
258.44
Description
1,16-Hexadecanediol (CAS# 7735-42-4) is a useful research chemical.
Synonyms
hexadecane-1,16-diol
IUPAC Name
hexadecane-1,16-diol
SMILES
C(CCCCCCCCO)CCCCCCCO
InChI
InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
InChI Key
GJBXIPOYHVMPQJ-UHFFFAOYSA-N
Boiling Point
197-199 °C (3 mmHg)
Melting Point
91-94 °C
Purity
95 %
Density
0.898 g/cm3
Appearance
White to almost white powder to crystal
Refractive Index
1.4760 (estimate)
LogP
4.43240
Safety Information
Hazards
H315
Precautionary Statement
P264, P280, P302+P352, P321, P332+P313, and P362
Signal Word
Warning
Computed Properties
XLogP3
5.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
15
Exact Mass
258.255880323 g/mol
Monoisotopic Mass
258.255880323 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
121
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
