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Dimethyl Acetylenedicarboxylate

CAT: 0572-TRC-D461530-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D461530-10GSize:10 g
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CAS Number
762-42-5
Synonyms
2-Butynedioic Acid 1,4-Dimethyl Ester; 2-Butynedioic Acid Dimethyl Ester; Acetylenedicarboxylic Acid Dimethyl Ester; 1,2-Bis(methoxycarbonyl)acetylene; 1,2-Bis(methoxycarbonyl)ethyne; Bis(carbomethoxy)acetylene; Bis(methoxycarbonyl)acetylene; Butynedioic Acid Dimethyl Ester; Di(carbomethoxy)acetylene; Dimethyl 1,2-Acetylenedicarboxylate; Dimethyl 2-Butynedioate; Dimethyl Butyne-1,4-dioate; Dimethyl Butynedioate; Dimethyl Ethynedicarboxylate; NSC 101119; NSC 14912
Hazard Statement
No Data Available
Smiles
COC(=O)C#CC(=O)OC
Molecular Formula
C6H6O4
Molecular Weight
142.11
Shipping Conditions
Room Temperature

Chemical Information

Dimethyl acetylenedicarboxylate

inhibitor of oxidative phosphorylation

CAS Number762-42-5
PubChem CID12980
IUPAC Namedimethyl but-2-ynedioate
Molecular FormulaC6H6O4
Molecular Weight142.11
XLogP0.8
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity184
SMILES
COC(=O)C#CC(=O)OC
InChI
InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3
InChIKey
VHILMKFSCRWWIJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl acetylenedicarboxylate
CAS: 762-42-5
CID: 12980
Formula: C6H6O4
MW: 142.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight142.11
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass142.02660867
Monoisotopic Mass142.02660867
Topological Polar Surface Area52.6 Ų
Heavy Atom Count10
Formal Charge0
Complexity184
Isotope Atom Count0
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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D6720-01Dimethyl acetylenedicarboxylate
D35220-01Dimethyl acetylenedicarboxylate 98%
237367-01Dimethyl acetylenedicarboxylate 98+%
446815-01Diethyl acetylenedicarboxylate
sc-252473Bis (trimethylsilyl) acetylenedicarboxylate
sc-252673Di-tert-butyl acetylenedicarboxylate
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FD62526Dimethyl Phthalate
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