1,4-Dioxan-2-one
Product Information
Molecular Formula
C4H6O3
Molecular Weight
102.09
Description
1,4-Dioxan-2-one (CAS# 3041-16-5) is used in the synthesis of novel copolymers and tri-block polymers.
Synonyms
1,4-dioxan-2-one; 1,4-dioxan-2-one
IUPAC Name
1,4-dioxan-2-one
SMILES
C1COC(=O)CO1
InChI
InChI=1S/C4H6O3/c5-4-3-6-1-2-7-4/h1-3H2
InChI Key
VPVXHAANQNHFSF-UHFFFAOYSA-N
Boiling Point
215 °C
Melting Point
28 °C
Flash Point
86 °C
Purity
> 98.0 % (GC)
Density
1.2 g/cm3
Appearance
White to almost white powder to lump
Storage
0-10 °C
LogP
-0.44020
Safety Information
Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P264, P280, P302+P352, P305+P351+P338, P310, P321, P332+P313, P337+P313, and P362
Signal Word
Danger
Computed Properties
XLogP3
-0.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
102.031694049 g/mol
Monoisotopic Mass
102.031694049 g/mol
Topological Polar Surface Area
35.5Ų
Heavy Atom Count
7
Formal Charge
0
Complexity
79
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
