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762-21-0 supplier Diethyl acetylenedicarboxylate China Diethyl acetylenedicarboxylate 98% min
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1. Introduction of Diethyl acetylenedicarboxylate
The Diethyl acetylenedicarboxylate, with its CAS NO 762-21-0, is a kind of White powder. It has synonyms of 2-Butynedioicacid, diethyl ester (9CI);Acetylenedicarboxylic acid, diethyl ester(6CI,7CI,8CI);Bis(carboethoxy)acetylene;Bis(ethoxycarbonyl)acetylene;Diethyl1,2-acetylenedicarboxylate and Diethylacetylenedicarboxylate.
2. Properties of Diethyl acetylenedicarboxylate
Molecular Weight 170.1626 [g/mol]
Molecular Formula C8H10O4
XLogP3-AA 1.5
H-Bond Acceptor 4
Rotatable Bond Count 4
Exact Mass 170.057909
MonoIsotopic Mass 170.057909
Topological Polar Surface Area 52.6
Heavy Atom Count 12
Complexity 208
Covalently-Bonded Unit Count 1
Feature 3D Acceptor Count 2
Effective Rotor Count 4
Conformer Sampling RMSD 0.6
CID Conformer Count 10
3. Structure descriptors of Diethyl acetylenedicarboxylate
IUPAC Name: diethyl but-2-ynedioate
InChI: InChI=1S/C8H10O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-4H2,1-2H3
InChIKey: STRNXFOUBFLVIN-UHFFFAOYSA-N
Canonical SMILES : CCOC(=O)C#CC(=O)OCC
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