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Molecule
Methyl Propiolate
CAS: 922-67-8 · C4H4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 922-67-8
- Molecular Formula
- C4H4O2
- Molecular Mass
- 84.07 g/mol
Identifiers
CAS Registry Number
922-67-8
SMILES
C#CC(=O)OC
InChI Key
IMAKHNTVDGLIRY-UHFFFAOYSA-N
InChI
InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.07 g/mol | CAS Common Chemistry |
| 84.074 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_propiolate | 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 |
| -0.2074 | RDKit | |
| Molar Refractivity | 20.848999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 84.021129368 g/mol | RDKit |
| Boiling Point | 102 °C @ 742 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 = 84.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4O2.
