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Pentanoic-4,4-d2 Acid

CAT: 0572-TRC-V091418-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V091418-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
83741-75-7
Hazard Statement
Causes severe skin burns and eye damage; UN number: UN3265; Packing Group: II
Smiles
[2H]C([2H])(C)CCC(=O)O
Molecular Formula
C5 2H2 H8 O2
Molecular Weight
104.144
InChI
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/i2D2
Additionnal Information
IUPAC name: 4,4-dideuteriopentanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

Pentanoic-4,4-D2 acid
CAS Number83741-75-7
PubChem CID12249101
IUPAC Name4,4-dideuteriopentanoic acid
Molecular FormulaC5H10O2
Molecular Weight104.14
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])(C)CCC(=O)O
InChI
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/i2D2
InChIKey
NQPDZGIKBAWPEJ-CBTSVUPCSA-N
Chemical Structure
2D Structure
2D structure of Pentanoic-4,4-D2 acid
CAS: 83741-75-7
CID: 12249101
Formula: C5H10O2
MW: 104.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight104.14
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass104.080633049
Monoisotopic Mass104.080633049
Topological Polar Surface Area37.3 Ų
Heavy Atom Count7
Formal Charge0
Complexity59.1
Isotope Atom Count2
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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