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Propyne
CAS: 74-99-7 | C3H4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74-99-7
Molecular Formula:
C3H4
Molecular Weight:
40.065 g/mol
Names and Synonyms:
Propyne
Synonym
1-Propyne
Synonym
Propyne
Synonym
Methylacetylene
Synonym
Propine
Synonym
Allylene
Synonym
Identifiers:
SMILES:
C#CC
InChI:
InChI=1S/C3H4/c1-3-2/h1H,2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 40.065 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 40.031300128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6395 | RDKit |
| molecular_mass | 40.07 g/mol | Legacy Database |
| density | 0.71 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Propyne None | Legacy Database |
| cas-boiling-point | -23.2 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | C#CC None | Legacy Database |
| cas-density | 0.7062 g/cm3 @ Temp: -50 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4/c1-3-2/h1H,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MWWATHDPGQKSAR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -102.7 °C None | Legacy Database |
| cas-name | Propyne None | Legacy Database |
| wikipedia-name | Propyne None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.507000000000001 | RDKit |