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1-Pentyn-3-Ol
CAS: 4187-86-4 | C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4187-86-4
Molecular Formula:
C5H8O
Molecular Weight:
84.11800000000001 g/mol
Names and Synonyms:
1-Pentyn-3-Ol
Common Name
Pent-1-yn-3-ol
Synonym
NSC 60556
Synonym
(RS)-1-Pentyn-3-ol
Synonym
3-Hydroxy-1-pentyne
Synonym
Ethylethynylcarbinol
Synonym
1-Pentyn-3-ol
Synonym
Identifiers:
SMILES:
C#CC(O)CC
InChI:
InChI=1S/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3
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 | 84.11800000000001 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 | 1 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 | 0.3905 | RDKit |
| cas-boiling-point | 125 °C None | Legacy Database |
| molecular_mass | 84.12 g/mol | Legacy Database |
| density | 0.89 g/cm³ | Legacy Database |
| cas-density | 0.8926 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LBSKEFWQPNVWTP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Pentyn-3-ol None | Legacy Database |
| cas-canonical-smile | C#CC(O)CC None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.13079999999999 | RDKit |