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1-Pentyne
CAS: 627-19-0 | C5H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-19-0
Molecular Formula:
C5H8
Molecular Mass:
68.12 g/mol
Names and Synonyms:
1-Pentyne
1-Pentyne
1-Pentine
Propylacetylene
Identifiers:
SMILES:
C#CCCC
InChI:
InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
Key Properties
Boiling Point
40.1 °C
CAS Common Chemistry
Melting Point
-90 °C
CAS Common Chemistry
Density
0.69 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 | 68.12 g/mol | CAS Common Chemistry |
| 68.119 g/mol | RDKit | |
| 68.062600256 g/mol | RDKit | |
| Density | 0.69 g/cm³ | CAS Common Chemistry |
| 0.6945 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Pentyne | CAS Common Chemistry |
| Boiling Point | 40.1 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IBXNCJKFFQIKKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -90 °C | CAS Common Chemistry |
| Name | 1-Pentyne | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.4197 | RDKit |
| Molar Refractivity | 23.74099999999999 | RDKit |
