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Cyclopropylacetylene
CAS: 6746-94-7 | C5H6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6746-94-7
Molecular Formula:
C5H6
Molecular Weight:
66.10300000000001 g/mol
Names and Synonyms:
Cyclopropylacetylene
Synonym
Cyclopropane, ethynyl-
Synonym
Ethynylcyclopropane
Synonym
Acetylene, cyclopropyl-
Synonym
Ethyne, cyclopropyl-
Synonym
Cyclopropylacetylene
Synonym
Cyclopropylethyne
Synonym
Identifiers:
SMILES:
C#CC1CC1
InChI:
InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 66.10300000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 66.046950192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 | 1.0295999999999998 | RDKit |
| molecular_mass | 66.10 g/mol | Legacy Database |
| density | 0.78 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cyclopropylacetylene None | Legacy Database |
| cas-boiling-point | 51.5-52.5 °C None | Legacy Database |
| cas-canonical-smile | C#CC1CC1 None | Legacy Database |
| cas-density | 0.7792 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NPTDXPDGUHAFKC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 294 °C (decomp) None | Legacy Database |
| cas-name | Cyclopropylacetylene None | Legacy Database |
| wikipedia-name | Cyclopropylacetylene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.55699999999999 | RDKit |