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Diethyl Acetylenedicarboxylate
CAS: 762-21-0 | C8H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
762-21-0
Molecular Formula:
C8H10O4
Molecular Mass:
170.16 g/mol
Names and Synonyms:
Diethyl Acetylenedicarboxylate
2-Butynedioic acid, 1,4-diethyl ester
Acetylenedicarboxylic acid, diethyl ester
2-Butynedioic acid, diethyl ester
Diethyl acetylenedicarboxylate
Bis(ethoxycarbonyl)acetylene
Diethyl 2-butynedioate
Bis(carboethoxy)acetylene
Diethyl acetylenedicarboxylic acid
NSC 674446
NSC 67975
Diethyl 1,2-acetylenedicarboxylate
Diethyl butynedioate
1,4-Diethyl but-2-ynedioate
Identifiers:
SMILES:
CCOC(=O)C#CC(=O)OCC
InChI:
InChI=1S/C8H10O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-4H2,1-2H3
Key Properties
Boiling Point
108-118 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
1.5 °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 | 170.16 g/mol | CAS Common Chemistry |
| 170.16399999999996 g/mol | RDKit | |
| 170.0579088 g/mol | RDKit | |
| Boiling Point | 108-118 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.1160000000000001 | RDKit |
| Molar Refractivity | 41.042000000000016 | RDKit |
