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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 Mass:
56.06 g/mol
Names and Synonyms:
Propargyl Alcohol
2-Propyn-1-ol
Propargyl alcohol
1-Propyn-3-ol
Propynyl alcohol
1-Hydroxy-2-propyne
3-Hydroxy-1-propyne
2-Propynol
2-Propynyl alcohol
Ethynylcarbinol
3-Propynol
1-Propyn-3-yl alcohol
Hydroxymethylacetylene
NSC 8804
3-Hydroxypropyne
Propiolic alcohol
Identifiers:
SMILES:
C#CCO
InChI:
InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
Key Properties
Boiling Point
20 °C @ Press: 11.6 Torr
CAS Common Chemistry
Melting Point
-52--48 °C
CAS Common Chemistry
Density
0.97 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 | 56.06 g/mol | CAS Common Chemistry |
| 56.064 g/mol | RDKit | |
| 56.026214748 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9715 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propargyl_alcohol | CAS Common Chemistry |
| Boiling Point | 20 °C @ Press: 11.6 Torr | CAS Common Chemistry |
| Canonical SMILES | C#CCO | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TVDSBUOJIPERQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -52--48 °C | CAS Common Chemistry |
| Name | Propargyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | -0.3881 | RDKit |
| Molar Refractivity | 15.918800000000001 | RDKit |
