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Methyl-d3 butyrate

CAT: 0572-TRC-M295047-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M295047-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
38666-81-8
Hazard Statement
Highly flammable liquid and vapour; UN number: UN1237; Packing Group: II
Smiles
[2H]C([2H])([2H])OC(=O)CCC
Molecular Formula
C5 D3 H7 O2
Molecular Weight
105.15
InChI
InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3/i2D3
Additionnal Information
IUPAC name: trideuteriomethyl butanoate
Shipping Conditions
Room Temperature

Chemical Information

Methyl-d3 butyrate
CAS Number38666-81-8
PubChem CID131667925
IUPAC Nametrideuteriomethyl butanoate
Molecular FormulaC5H10O2
Molecular Weight105.15
XLogP1.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity59
SMILES
[2H]C([2H])([2H])OC(=O)CCC
InChI
InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3/i2D3
InChIKey
UUIQMZJEGPQKFD-BMSJAHLVSA-N
Chemical Structure
2D Structure
2D structure of Methyl-d3 butyrate
CAS: 38666-81-8
CID: 131667925
Formula: C5H10O2
MW: 105.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight105.15
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass105.086909795
Monoisotopic Mass105.086909795
Topological Polar Surface Area26.3 Ų
Heavy Atom Count7
Formal Charge0
Complexity59.1
Isotope Atom Count3
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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