Back to Search
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.
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 |