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Molecule
Dimethyl Acetylenedicarboxylate
CAS: 762-42-5 · C6H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 762-42-5
- Molecular Formula
- C6H6O4
- Molecular Mass
- 142.11 g/mol
Identifiers
CAS Registry Number
762-42-5
SMILES
COC(=O)C#CC(=O)OC
InChI Key
VHILMKFSCRWWIJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3
Names and Synonyms
- Dimethyl Acetylenedicarboxylate Common Name
- Butynedioic acid dimethyl ester Synonym
- Di(carbomethoxy)acetylene Synonym
- Bis(methoxycarbonyl)acetylene Synonym
- NSC 101119 Synonym
- NSC 14912 Synonym
- 2-Butynedioic acid, 1,4-dimethyl ester Synonym
- Acetylenedicarboxylic acid, dimethyl ester Synonym
- 2-Butynedioic acid, dimethyl ester Synonym
- Dimethyl acetylenedicarboxylate Synonym
- Dimethyl butynedioate Synonym
- Dimethyl 2-butynedioate Synonym
- Dimethyl 1,2-acetylenedicarboxylate Synonym
- 1,2-Bis(methoxycarbonyl)acetylene Synonym
- Bis(carbomethoxy)acetylene Synonym
- Dimethyl butyne-1,4-dioate Synonym
- Dimethyl ethynedicarboxylate Synonym
- 1,2-Bis(methoxycarbonyl)ethyne Synonym
- 1,4-Dimethyl but-2-ynedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.11 g/mol | CAS Common Chemistry |
| 142.10999999999999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_acetylenedicarboxylate | 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 |
| 52.6 Ų | RDKit | |
| LogP | -0.6642000000000001 | RDKit |
| -0.6642 | RDKit | |
| Molar Refractivity | 31.807999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 142.026608672 g/mol | RDKit |
| Boiling Point | 83 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 142.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O4.
