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Fumaric Acid Monomethyl Ester-d3

CAT: 0572-TRC-F500392-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F500392-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1616345-41-5
Synonyms
(2E)-2-Butenedioic Acid 1-Methyl Ester-d3; (E)-2-Butenedioic Acid Monomethyl Ester-d3; Fumaric Acid Methyl Ester-d3; Methyl Hydrogen Fumarate-d3; Monomethyl Fumarate-d3;
Hazard Statement
Causes serious eye damage
Purity
>95% (HPLC)
Smiles
OC(/C=C/C(OC([2H])([2H])[2H])=O)=O
Molecular Formula
C5H3D3O4
Molecular Weight
133.12
InChI
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+/i1D3
Additionnal Information
IUPAC name: (E)-4-(methoxy-d3)-4-oxobut-2-enoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Fumaric Acid Monomethyl Ester-d3
CAS Number1616345-41-5
PubChem CID50896236
IUPAC Name(E)-4-oxo-4-(trideuteriomethoxy)but-2-enoic acid
Molecular FormulaC5H6O4
Molecular Weight133.12
XLogP0.4
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity147
SMILES
[2H]C([2H])([2H])OC(=O)/C=C/C(=O)O
InChI
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+/i1D3
InChIKey
NKHAVTQWNUWKEO-SMQGVBCRSA-N
Chemical Structure
2D Structure
2D structure of Fumaric Acid Monomethyl Ester-d3
CAS: 1616345-41-5
CID: 50896236
Formula: C5H6O4
MW: 133.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight133.12
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass133.04543891
Monoisotopic Mass133.04543891
Topological Polar Surface Area63.6 Ų
Heavy Atom Count9
Formal Charge0
Complexity147
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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