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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 Weight:
84.118 g/mol
Names and Synonyms:
4-Pentyn-1-Ol
Synonym
4-Pentyn-1-ol
Synonym
1-Pentyn-5-ol
Synonym
1-Hydroxy-4-pentyne
Synonym
5-Hydroxy-1-pentyne
Synonym
Pent-4-yne-1-ol
Synonym
NSC 5274
Synonym
(3-Hydroxypropyl)acetylene
Synonym
Pent-4-yn-1-ol
Synonym
Pentyne alcohol
Synonym
Identifiers:
SMILES:
C#CCCCO
InChI:
InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2
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 | 84.118 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.39209999999999995 | RDKit |
| molecular_mass | 84.12 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| cas-boiling-point | 154 °C None | Legacy Database |
| cas-canonical-smile | C#CCCCO None | Legacy Database |
| cas-density | 0.909 g/cm3 @ Temp: 19 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CRWVOXFUXPYTRK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Pentyn-1-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.15279999999999 | RDKit |