Back to Search
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 Mass:
84.07 g/mol
Names and Synonyms:
Methyl Propiolate
2-Propynoic acid, methyl ester
Propiolic acid, methyl ester
Methyl propiolate
Methyl acetylenecarboxylate
Methyl propynoate
Methyl ethynecarboxylate
(Methoxycarbonyl)acetylene
Methyl 2-propynoate
Methyl propargylate
(Carbomethoxy)acetylene
Methyl acetylenemonocarboxylate
Propynoic acid methyl ester
NSC 154164
Identifiers:
SMILES:
C#CC(=O)OC
InChI:
InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3
Key Properties
Boiling Point
102 °C @ Press: 742 Torr
CAS Common Chemistry
Melting Point
171-173 °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 | 84.07 g/mol | CAS Common Chemistry |
| 84.074 g/mol | RDKit | |
| 84.021129368 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_propiolate | CAS Common Chemistry |
| Boiling Point | 102 °C @ Press: 742 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C#C)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IMAKHNTVDGLIRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171-173 °C | CAS Common Chemistry |
| Name | Methyl propiolate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | -0.20740000000000003 | RDKit |
| Molar Refractivity | 20.848999999999993 | RDKit |
