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1,6-Hexanediol

CAT: 0926-FH34814-01Size: 1 KgDry Ice: NoHazardous: No
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CAT#:0926-FH34814-01Size:1 Kg
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CAS Number
629-11-8
MDL Number
MFCD00002985
Smiles
OCCCCCCO
Molecular Formula
C6H14O2
Molecular Weight
118.17 g/mol
Controlled
No

Chemical Information

1,6-Hexanediol

Hexane-1,6-diol is a diol that is hexane substituted by hydroxy groups at positions 1 and 6. It is a primary alcohol and a diol. It derives from a hydride of a hexane.

CAS Number629-11-8
PubChem CID12374
IUPAC Namehexane-1,6-diol
Molecular FormulaC6H14O2
Molecular Weight118.17
XLogP0.3
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count8
Formal Charge0
Complexity31
SMILES
C(CCCO)CCO
InChI
InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChIKey
XXMIOPMDWAUFGU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,6-Hexanediol
CAS: 629-11-8
CID: 12374
Formula: C6H14O2
MW: 118.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight118.17
XLogP30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass118.099379685
Monoisotopic Mass118.099379685
Topological Polar Surface Area40.5 Ų
Heavy Atom Count8
Formal Charge0
Complexity31.5
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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