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4-Methyl-2-pentanone-d5

CAT: 0572-TRC-M328027-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M328027-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4840-81-7
Hazard Statement
Highly flammable liquid and vapour; UN number: UN1245; Packing Group: II
Purity
>95% (GC)
Smiles
[2H]C([2H])([2H])C(=O)C([2H])([2H])C(C)C
Molecular Formula
C6 2H5 H7 O
Molecular Weight
105.19
InChI
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3/i3D3,4D2
Additionnal Information
IUPAC name: 1,1,1,3,3-pentadeuterio-4-methylpentan-2-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Pentanone, 4-methyl-1,1,1,3,3-d5-
CAS Number4840-81-7
PubChem CID138367
IUPAC Name1,1,1,3,3-pentadeuterio-4-methylpentan-2-one
Molecular FormulaC6H12O
Molecular Weight105.19
XLogP1.3
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count7
Formal Charge0
Complexity64
SMILES
[2H]C([2H])([2H])C(=O)C([2H])([2H])C(C)C
InChI
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3/i3D3,4D2
InChIKey
NTIZESTWPVYFNL-IKISXXDZSA-N
Chemical Structure
2D Structure
2D structure of 2-Pentanone, 4-methyl-1,1,1,3,3-d5-
CAS: 4840-81-7
CID: 138367
Formula: C6H12O
MW: 105.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight105.19
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass105.120198732
Monoisotopic Mass105.120198732
Topological Polar Surface Area17.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity64.6
Isotope Atom Count5
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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