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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 Mass:
66.10 g/mol
Names and Synonyms:
Cyclopropylacetylene
Cyclopropane, ethynyl-
Ethynylcyclopropane
Acetylene, cyclopropyl-
Ethyne, cyclopropyl-
Cyclopropylacetylene
Cyclopropylethyne
Identifiers:
SMILES:
C#CC1CC1
InChI:
InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2
Key Properties
Boiling Point
51.5-52.5 °C
CAS Common Chemistry
Melting Point
294 °C (decomp)
CAS Common Chemistry
Density
0.78 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 66.10 g/mol | CAS Common Chemistry |
| 66.10300000000001 g/mol | RDKit | |
| 66.046950192 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7792 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclopropylacetylene | CAS Common Chemistry |
| Boiling Point | 51.5-52.5 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC1CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NPTDXPDGUHAFKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 294 °C (decomp) | CAS Common Chemistry |
| Name | Cyclopropylacetylene | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.0295999999999998 | RDKit |
| Molar Refractivity | 21.55699999999999 | RDKit |
