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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 Mass:
142.11 g/mol
Names and Synonyms:
Dimethyl Acetylenedicarboxylate
2-Butynedioic acid, 1,4-dimethyl ester
Acetylenedicarboxylic acid, dimethyl ester
2-Butynedioic acid, dimethyl ester
Dimethyl acetylenedicarboxylate
Dimethyl butynedioate
Dimethyl 2-butynedioate
Dimethyl 1,2-acetylenedicarboxylate
1,2-Bis(methoxycarbonyl)acetylene
Bis(carbomethoxy)acetylene
Dimethyl butyne-1,4-dioate
Dimethyl ethynedicarboxylate
1,2-Bis(methoxycarbonyl)ethyne
Butynedioic acid dimethyl ester
Di(carbomethoxy)acetylene
Bis(methoxycarbonyl)acetylene
NSC 101119
NSC 14912
1,4-Dimethyl but-2-ynedioate
Identifiers:
SMILES:
COC(=O)C#CC(=O)OC
InChI:
InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3
Key Properties
Boiling Point
83 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
50-53 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.11 g/mol | CAS Common Chemistry |
| 142.10999999999999 g/mol | RDKit | |
| 142.026608672 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_acetylenedicarboxylate | CAS Common Chemistry |
| Boiling Point | 83 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C#CC(=O)OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHILMKFSCRWWIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-53 °C | CAS Common Chemistry |
| Name | Dimethyl acetylenedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | -0.6642000000000001 | RDKit |
| Molar Refractivity | 31.807999999999993 | RDKit |
