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Ethyl-d5 Butyrate

CAT: 0572-TRC-E900693-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E900693-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
38447-86-8
Hazard Statement
Flammable liquid and vapour; UN number: UN1180; Packing Group: III
Smiles
[2H]C([2H])([2H])C([2H])([2H])OC(=O)CCC
Molecular Formula
C6 D5 H7 O2
Molecular Weight
121.189
InChI
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3/i2D3,4D2
Additionnal Information
IUPAC name: 1,1,2,2,2-pentadeuterioethyl butanoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ethyl-d5 Butyrate
CAS Number38447-86-8
PubChem CID131667872
IUPAC Name1,1,2,2,2-pentadeuterioethyl butanoate
Molecular FormulaC6H12O2
Molecular Weight121.19
XLogP1.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count8
Formal Charge0
Complexity68
SMILES
[2H]C([2H])([2H])C([2H])([2H])OC(=O)CCC
InChI
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3/i2D3,4D2
InChIKey
OBNCKNCVKJNDBV-PVGOWFQYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl-d5 Butyrate
CAS: 38447-86-8
CID: 131667872
Formula: C6H12O2
MW: 121.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight121.19
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass121.115113351
Monoisotopic Mass121.115113351
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity68.9
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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