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Methyl Propiolate
CAS: 922-67-8 | C4H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
922-67-8
Molecular Formula:
C4H4O2
Molecular Weight:
84.074 g/mol
Names and Synonyms:
Methyl Propiolate
Synonym
2-Propynoic acid, methyl ester
Synonym
Propiolic acid, methyl ester
Synonym
Methyl propiolate
Synonym
Methyl acetylenecarboxylate
Synonym
Methyl propynoate
Synonym
Methyl ethynecarboxylate
Synonym
(Methoxycarbonyl)acetylene
Synonym
Methyl 2-propynoate
Synonym
Methyl propargylate
Synonym
(Carbomethoxy)acetylene
Synonym
Methyl acetylenemonocarboxylate
Synonym
Propynoic acid methyl ester
Synonym
NSC 154164
Synonym
Identifiers:
SMILES:
C#CC(=O)OC
InChI:
InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.074 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.021129368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.20740000000000003 | RDKit |
| molecular_mass | 84.07 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_propiolate None | Legacy Database |
| cas-boiling-point | 102 °C @ Press: 742 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C#C)OC None | Legacy Database |
| cas-inchi | InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IMAKHNTVDGLIRY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 171-173 °C None | Legacy Database |
| cas-name | Methyl propiolate None | Legacy Database |
| wikipedia-name | Methyl propiolate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.848999999999993 | RDKit |