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Propargyl Alcohol
CAS: 107-19-7 | C3H4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-19-7
Molecular Formula:
C3H4O
Molecular Weight:
56.064 g/mol
Names and Synonyms:
Propargyl Alcohol
Common Name
Propiolic alcohol
Synonym
3-Hydroxypropyne
Synonym
NSC 8804
Synonym
Hydroxymethylacetylene
Synonym
1-Propyn-3-yl alcohol
Synonym
3-Propynol
Synonym
Ethynylcarbinol
Synonym
2-Propynyl alcohol
Synonym
2-Propynol
Synonym
3-Hydroxy-1-propyne
Synonym
1-Hydroxy-2-propyne
Synonym
Propynyl alcohol
Synonym
1-Propyn-3-ol
Synonym
Propargyl alcohol
Synonym
2-Propyn-1-ol
Synonym
Identifiers:
SMILES:
C#CCO
InChI:
InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 56.06 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Propargyl_alcohol None | Legacy Database |
| cas-boiling-point | 20 °C @ Press: 11.6 Torr None | Legacy Database |
| cas-canonical-smile | C#CCO None | Legacy Database |
| cas-density | 0.9715 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=TVDSBUOJIPERQY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -52--48 °C None | Legacy Database |
| cas-name | Propargyl alcohol None | Legacy Database |
| wikipedia-name | Propargyl alcohol None | Legacy Database |
| LogP | -0.3881 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 56.064 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 56.026214748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 15.918800000000001 | RDKit |