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Molecule
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 Mass
- 40.07 g/mol
Identifiers
CAS Registry Number
74-99-7
SMILES
C#CC
InChI Key
MWWATHDPGQKSAR-UHFFFAOYSA-N
InChI
InChI=1S/C3H4/c1-3-2/h1H,2H3
Names and Synonyms
- Propyne Synonym
- 1-Propyne Synonym
- Propyne Synonym
- Methylacetylene Synonym
- Propine Synonym
- Allylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 40.07 g/mol | CAS Common Chemistry |
| 40.065 g/mol | RDKit | |
| Density | 0.71 g/cm³ | CAS Common Chemistry |
| 0.7062 g/cm3 @ -50 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propyne | CAS Common Chemistry |
| Canonical SMILES | C#CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H4/c1-3-2/h1H,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWWATHDPGQKSAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -102.7 °C | CAS Common Chemistry |
| Name | Propyne | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.6395 | RDKit |
| Molar Refractivity | 14.507000000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 40.031300128 g/mol | RDKit |
| Boiling Point | -23.2 °C @ 760 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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Quick conversion
MW = 40.07 g/mol; density = 0.710 g/mL. Edit any field — others recompute live.
