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4-Methylpentanal-d7

CAT: 0572-TRC-M325552-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M325552-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1794978-55-4
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])C([2H])(CCC=O)C([2H])([2H])[2H]
Molecular Formula
C6 D7 H5 O
Molecular Weight
107.202
InChI
InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3/i1D3,2D3,6D
Additionnal Information
IUPAC name: 4,5,5,5-tetradeuterio-4-(trideuteriomethyl)pentanal
Shipping Conditions
Room Temperature

Chemical Information

4-Methylpentanal-d7
CAS Number1794978-55-4
PubChem CID71750512
IUPAC Name4,5,5,5-tetradeuterio-4-(trideuteriomethyl)pentanal
Molecular FormulaC6H12O
Molecular Weight107.20
XLogP1.3
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity48
SMILES
[2H]C([2H])([2H])C([2H])(CCC=O)C([2H])([2H])[2H]
InChI
InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3/i1D3,2D3,6D
InChIKey
JGEGJYXHCFUMJF-NWOXSKRJSA-N
Chemical Structure
2D Structure
2D structure of 4-Methylpentanal-d7
CAS: 1794978-55-4
CID: 71750512
Formula: C6H12O
MW: 107.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight107.20
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass107.132752224
Monoisotopic Mass107.132752224
Topological Polar Surface Area17.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity48.1
Isotope Atom Count7
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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