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2-Pentyn-1-Ol
CAS: 6261-22-9 | C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6261-22-9
Molecular Formula:
C5H8O
Molecular Weight:
84.11799999999998 g/mol
Names and Synonyms:
2-Pentyn-1-Ol
Synonym
2-Pentyn-1-ol
Synonym
2-Pentynol
Synonym
2-Pentynyl alcohol
Synonym
Identifiers:
SMILES:
CCC#CCO
InChI:
InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,2,5H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 84.11799999999998 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 | 0 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 | 0.154-4.200 °C None | Legacy Database |
| cas-canonical-smile | OCC#CCC None | Legacy Database |
| cas-density | 0.9091 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,2,5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WLPYSOCRPHTIDZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Pentyn-1-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.15279999999999 | RDKit |