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1,3-Dioxane-5,5-dimethanol

CAT: 0572-TRC-D263485-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D263485-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6228-25-7
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
OCC1(CO)COCOC1
Molecular Formula
C6 H12 O4
Molecular Weight
148.157
InChI
InChI=1S/C6H12O4/c7-1-6(2-8)3-9-5-10-4-6/h7-8H,1-5H2
Additionnal Information
IUPAC name: [5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

1,3-Dioxane-5,5-dimethanol
CAS Number6228-25-7
PubChem CID80373
IUPAC Name[5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol
Molecular FormulaC6H12O4
Molecular Weight148.16
XLogP-1.5
Topological Polar Surface Area58.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity91
SMILES
C1C(COCO1)(CO)CO
InChI
InChI=1S/C6H12O4/c7-1-6(2-8)3-9-5-10-4-6/h7-8H,1-5H2
InChIKey
ZTISUHQLYYPYFA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Dioxane-5,5-dimethanol
CAS: 6228-25-7
CID: 80373
Formula: C6H12O4
MW: 148.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight148.16
XLogP3-1.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass148.07355886
Monoisotopic Mass148.07355886
Topological Polar Surface Area58.9 Ų
Heavy Atom Count10
Formal Charge0
Complexity91.9
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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