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Pentanoic-2,2-d2 Acid

CAT: 0572-TRC-V091416-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V091416-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
64118-37-2
Hazard Statement
Harmful if swallowed; UN number: UN2922; Packing Group: II
Smiles
[2H]C([2H])(CCC)C(=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)/i4D2
Additionnal Information
IUPAC name: 2,2-dideuteriopentanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

Pentanoic-2,2-D2 acid

See also: Pentanoic Acid (annotation moved to).

CAS Number64118-37-2
PubChem CID12249100
IUPAC Name2,2-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])(CCC)C(=O)O
InChI
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/i4D2
InChIKey
NQPDZGIKBAWPEJ-APZFVMQVSA-N
Chemical Structure
2D Structure
2D structure of Pentanoic-2,2-D2 acid
CAS: 64118-37-2
CID: 12249100
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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