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Dimethyl adipate-d4

CAT: 0804-HY-W015301SSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W015301SSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Dimethyl adipate-d4 (Hexanedioic acid dimethyl ester-d4) is the deuterium labeled Dimethyl adipate. Dimethyl adipate is an aliphatic dicarboxylate compound. Dimethyl adipate is mainly used as a plasticizer and an intermediate in organic synthesis.
CAS Number
76785-05-2
Product Name Alternative
Hexanedioic acid dimethyl ester-d4
UNSPSC
12352211
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
O=C(OC)C([2H])([2H])CCC([2H])([2H])C(OC)=O
Molecular Formula
C8H10D4O4
Molecular Weight
178.22
Precautions
H302, H315, H319, H335
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Dimethyl Hexanedioate-2,2,5,5-d4
CAS Number76785-05-2
PubChem CID12409295
IUPAC Namedimethyl 2,2,5,5-tetradeuteriohexanedioate
Molecular FormulaC8H14O4
Molecular Weight178.22
XLogP1
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count12
Formal Charge0
Complexity135
SMILES
[2H]C([2H])(CCC([2H])([2H])C(=O)OC)C(=O)OC
InChI
InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3/i5D2,6D2
InChIKey
UDSFAEKRVUSQDD-NZLXMSDQSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl Hexanedioate-2,2,5,5-d4
CAS: 76785-05-2
CID: 12409295
Formula: C8H14O4
MW: 178.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.22
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass178.11431591
Monoisotopic Mass178.11431591
Topological Polar Surface Area52.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity135
Isotope Atom Count4
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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