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Butanal-d8

CAT: 0572-TRC-B689892-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B689892-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
84965-36-6
Synonyms
Butanal-d8
Hazard Statement
Highly flammable liquid and vapour; UN number: UN1129; Packing Group: II
Smiles
[2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
Molecular Formula
C4 2H8 O
Molecular Weight
80.16
InChI
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3/i1D3,2D2,3D2,4D
Additionnal Information
IUPAC name: 1,2,2,3,3,4,4,4-octadeuteriobutan-1-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

N-Butyraldehyde-D8
CAS Number84965-36-6
PubChem CID12198210
IUPAC Name1,2,2,3,3,4,4,4-octadeuteriobutan-1-one
Molecular FormulaC4H8O
Molecular Weight80.15
XLogP0.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count5
Formal Charge0
Complexity24
SMILES
[2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChI
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3/i1D3,2D2,3D2,4D
InChIKey
ZTQSAGDEMFDKMZ-RIZALVEQSA-N
Chemical Structure
2D Structure
2D structure of N-Butyraldehyde-D8
CAS: 84965-36-6
CID: 12198210
Formula: C4H8O
MW: 80.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight80.15
XLogP30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass80.107728842
Monoisotopic Mass80.107728842
Topological Polar Surface Area17.1 Ų
Heavy Atom Count5
Formal Charge0
Complexity24.8
Isotope Atom Count8
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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