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Butyric-2,2-d2 Acid

CAT: 0572-TRC-B692236-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B692236-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
19136-92-6
Synonyms
Butanoic-2,2-d2 acid (9CI); Butyric-2,2-d2 acid (8CI); Butanoic acid 2,2-D2
Hazard Statement
Causes severe skin burns and eye damage; UN number: UN3265; Packing Group: II
Smiles
[2H]C([2H])(CC)C(=O)O
Molecular Formula
C4 D2 H6 O2
Molecular Weight
90.117
InChI
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/i3D2
Additionnal Information
IUPAC name: 2,2-dideuteriobutanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

Butanoic-2,2-d2 acid
CAS Number19136-92-6
PubChem CID12216203
IUPAC Name2,2-dideuteriobutanoic acid
Molecular FormulaC4H8O2
Molecular Weight90.12
XLogP0.8
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count6
Formal Charge0
Complexity49
SMILES
[2H]C([2H])(CC)C(=O)O
InChI
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/i3D2
InChIKey
FERIUCNNQQJTOY-SMZGMGDZSA-N
Chemical Structure
2D Structure
2D structure of Butanoic-2,2-d2 acid
CAS: 19136-92-6
CID: 12216203
Formula: C4H8O2
MW: 90.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight90.12
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass90.064982986
Monoisotopic Mass90.064982986
Topological Polar Surface Area37.3 Ų
Heavy Atom Count6
Formal Charge0
Complexity49.5
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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