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Valeric Acid-d9

CAT: 0572-TRC-V091417-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V091417-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
115871-50-6
Synonyms
1-Butanecarboxylic Acid-d9; NSC 406833-d9; Propylacetic Acid-d9; n-Pentanoic Acid-d9; n-Valeric Acid-d9; Pentanoic-d9 acid (9CI); Pentanoic acid-d9; Valeric-d9 acid; Pentanoic-D9 acid
Hazard Statement
Causes severe skin burns and eye damage; UN number: UN3265; Packing Group: II
Smiles
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
Molecular Formula
C5 D9 H O2
Molecular Weight
111.19
InChI
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/i1D3,2D2,3D2,4D2
Additionnal Information
IUPAC name: 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Pentanoic-d9 acid
CAS Number115871-50-6
PubChem CID45934159
IUPAC Name2,2,3,3,4,4,5,5,5-nonadeuteriopentanoic acid
Molecular FormulaC5H10O2
Molecular Weight111.19
XLogP1.4
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity59
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChI
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/i1D3,2D2,3D2,4D2
InChIKey
NQPDZGIKBAWPEJ-YNSOAAEFSA-N
Chemical Structure
2D Structure
2D structure of Pentanoic-d9 acid
CAS: 115871-50-6
CID: 45934159
Formula: C5H10O2
MW: 111.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight111.19
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass111.124570271
Monoisotopic Mass111.124570271
Topological Polar Surface Area37.3 Ų
Heavy Atom Count7
Formal Charge0
Complexity59.1
Isotope Atom Count9
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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