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Hexanal-d12

CAT: 0572-TRC-H294242-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H294242-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1219803-74-3
Hazard Statement
Flammable liquid and vapour; UN number: UN1207; Packing Group: III
Purity
>95% (GC)
Smiles
[2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
Molecular Formula
C6 2H12 O
Molecular Weight
112.23
InChI
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D
Additionnal Information
IUPAC name: 1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one
Shipping Conditions
Ice Packs
Storage Conditions
+4°C

Chemical Information

Hexanal-D12
CAS Number1219803-74-3
PubChem CID71317235
IUPAC Name1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one
Molecular FormulaC6H12O
Molecular Weight112.23
XLogP1.8
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count7
Formal Charge0
Complexity41
SMILES
[2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChI
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D
InChIKey
JARKCYVAAOWBJS-PSDCQUMKSA-N
Chemical Structure
2D Structure
2D structure of Hexanal-D12
CAS: 1219803-74-3
CID: 71317235
Formula: C6H12O
MW: 112.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.23
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass112.164135953
Monoisotopic Mass112.164135953
Topological Polar Surface Area17.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity41.4
Isotope Atom Count12
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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