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Fumaric Acid Monoethyl-d5 Ester

CAT: 0572-TRC-F500387-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F500387-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1266398-64-4
Synonyms
(2E)-2-Butenedioic Acid 1-Ethyl-d5 Ester; (2E)-2-Butenedioic Acid Monoethyl-d5 Ester; Fumaric Acid-d5 Ethyl Ester; (E)-4-(Ethoxy-d5)-4-oxo-2-butenoic Acid; Ethyl-d5 Hydrogen Fumarate; Monoethyl-d5 Fumarate; Monoethyl-d5 Fumerate; Monoethyl-d5 trans-2-Butenedioate;
Hazard Statement
Causes skin irritation.
Smiles
[2H]C([2H])([2H])C([2H])([2H])OC(=O)C=CC(=O)O
Molecular Formula
C6H3D5O4
Molecular Weight
149.16
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Fumaric Acid Monoethyl-d5 Ester
CAS Number1266398-64-4
PubChem CID131846284
IUPAC Name4-oxo-4-(1,1,2,2,2-pentadeuterioethoxy)but-2-enoic acid
Molecular FormulaC6H8O4
Molecular Weight149.16
XLogP0.2
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count10
Formal Charge0
Complexity159
SMILES
[2H]C([2H])([2H])C([2H])([2H])OC(=O)C=CC(=O)O
InChI
InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/i1D3,2D2
InChIKey
XLYMOEINVGRTEX-ZBJDZAJPSA-N
Chemical Structure
2D Structure
2D structure of Fumaric Acid Monoethyl-d5 Ester
CAS: 1266398-64-4
CID: 131846284
Formula: C6H8O4
MW: 149.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight149.16
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass149.07364246
Monoisotopic Mass149.07364246
Topological Polar Surface Area63.6 Ų
Heavy Atom Count10
Formal Charge0
Complexity159
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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