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4-Pentyn-1-Ol
CAS: 5390-04-5 | C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5390-04-5
Molecular Formula:
C5H8O
Molecular Mass:
84.12 g/mol
Names and Synonyms:
4-Pentyn-1-Ol
4-Pentyn-1-ol
1-Pentyn-5-ol
1-Hydroxy-4-pentyne
5-Hydroxy-1-pentyne
Pent-4-yne-1-ol
NSC 5274
(3-Hydroxypropyl)acetylene
Pent-4-yn-1-ol
Pentyne alcohol
Identifiers:
SMILES:
C#CCCCO
InChI:
InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2
Key Properties
Boiling Point
154 °C
CAS Common Chemistry
Density
0.91 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 | 84.12 g/mol | CAS Common Chemistry |
| 84.118 g/mol | RDKit | |
| 84.057514876 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.909 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 154 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CRWVOXFUXPYTRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pentyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.39209999999999995 | RDKit |
| Molar Refractivity | 25.15279999999999 | RDKit |
