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Molecule
Propadiene
CAS: 463-49-0 · C3H4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 463-49-0
- Molecular Formula
- C3H4
- Molecular Mass
- 40.07 g/mol
Identifiers
CAS Registry Number
463-49-0
SMILES
C=C=C
InChI Key
IYABWNGZIDDRAK-UHFFFAOYSA-N
InChI
InChI=1S/C3H4/c1-3-2/h1-2H2
Names and Synonyms
- Propadiene Common Name
- 1,2-Propadiene Synonym
- Propadiene Synonym
- Allene Synonym
- sym-Allylene Synonym
- Dimethylenemethane Synonym
- Bis(methylene)methane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 40.07 g/mol | CAS Common Chemistry |
| 40.06499999999999 g/mol | RDKit | |
| 40.065 g/mol | RDKit | |
| Density | 1.79 g/cm³ | CAS Common Chemistry |
| 1.787 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propadiene | CAS Common Chemistry |
| Canonical SMILES | C(=C)=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4/c1-3-2/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IYABWNGZIDDRAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -136 °C | CAS Common Chemistry |
| Name | Allene | CAS Common Chemistry |
| Propadiene | 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 | 0.9572999999999999 | RDKit |
| 0.9573 | RDKit | |
| Molar Refractivity | 14.767000000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 40.031300128 g/mol | RDKit |
| Boiling Point | -34.5 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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 = 1.790 g/mL. Edit any field — others recompute live.
