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Dimethyl Acetylenedicarboxylate

CAS: 762-42-5 | C6H6O4

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 762-42-5
Molecular Formula: C6H6O4
Molecular Weight: 142.10999999999999 g/mol

Names and Synonyms:

Dimethyl Acetylenedicarboxylate
1,4-Dimethyl but-2-ynedioate
NSC 14912
NSC 101119
Bis(methoxycarbonyl)acetylene
Di(carbomethoxy)acetylene
Butynedioic acid dimethyl ester
1,2-Bis(methoxycarbonyl)ethyne
Dimethyl ethynedicarboxylate
Dimethyl butyne-1,4-dioate
Bis(carbomethoxy)acetylene
1,2-Bis(methoxycarbonyl)acetylene
Dimethyl 1,2-acetylenedicarboxylate
Dimethyl 2-butynedioate
Dimethyl butynedioate
Dimethyl acetylenedicarboxylate
2-Butynedioic acid, dimethyl ester
Acetylenedicarboxylic acid, dimethyl ester
2-Butynedioic acid, 1,4-dimethyl ester

Identifiers:

SMILES:
COC(=O)C#CC(=O)OC
InChI:
InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 142.11 g/mol Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Dimethyl_acetylenedicarboxylate None Legacy Database
cas-boiling-point 83 °C @ Press: 5 Torr None Legacy Database
cas-canonical-smile O=C(C#CC(=O)OC)OC None Legacy Database
cas-inchi InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3 None Legacy Database
cas-inchi-key InChIKey=VHILMKFSCRWWIJ-UHFFFAOYSA-N None Legacy Database
cas-melting-point 50-53 °C None Legacy Database
cas-name Dimethyl acetylenedicarboxylate None Legacy Database
wikipedia-name Dimethyl acetylenedicarboxylate None Legacy Database
LogP -0.6642000000000001 RDKit

Molecular

Property Value Source
Molecular Weight 142.10999999999999 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 142.026608672 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 10 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 4 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 52.60000000000001 Ų RDKit

Molar

Property Value Source
Molar Refractivity 31.807999999999993 RDKit

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