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Molecule
Diethyl Acetylenedicarboxylate
CAS: 762-21-0 · C8H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 762-21-0
- Molecular Formula
- C8H10O4
- Molecular Mass
- 170.16 g/mol
Identifiers
CAS Registry Number
762-21-0
SMILES
CCOC(=O)C#CC(=O)OCC
InChI Key
STRNXFOUBFLVIN-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-4H2,1-2H3
Names and Synonyms
- Diethyl Acetylenedicarboxylate Common Name
- 2-Butynedioic acid, 1,4-diethyl ester Synonym
- Acetylenedicarboxylic acid, diethyl ester Synonym
- 2-Butynedioic acid, diethyl ester Synonym
- Diethyl acetylenedicarboxylate Synonym
- Bis(ethoxycarbonyl)acetylene Synonym
- Diethyl 2-butynedioate Synonym
- Bis(carboethoxy)acetylene Synonym
- Diethyl acetylenedicarboxylic acid Synonym
- NSC 674446 Synonym
- NSC 67975 Synonym
- Diethyl 1,2-acetylenedicarboxylate Synonym
- Diethyl butynedioate Synonym
- 1,4-Diethyl but-2-ynedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.16 g/mol | CAS Common Chemistry |
| 170.16399999999996 g/mol | RDKit | |
| 170.164 g/mol | RDKit | |
| Canonical SMILES | O=C(C#CC(=O)OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STRNXFOUBFLVIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1.5 °C | CAS Common Chemistry |
| Name | Diethyl acetylenedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.1160000000000001 | RDKit |
| 0.116 | RDKit | |
| Molar Refractivity | 41.042000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 170.0579088 g/mol | RDKit |
| Boiling Point | 108-118 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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MW = 170.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O4.
