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2-(2-Propyn-1-Yloxy)Ethanol
CAS: 3973-18-0 | C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3973-18-0
Molecular Formula:
C5H8O2
Molecular Weight:
100.11699999999999 g/mol
Names and Synonyms:
2-(2-Propyn-1-Yloxy)Ethanol
Ethanol, 2-(2-propyn-1-yloxy)-
Ethanol, 2-(2-propynyloxy)-
2-(2-Propyn-1-yloxy)ethanol
Ethylene glycol monopropargyl ether
4-Oxa-1-hexyn-6-ol
2-(2-Propynyloxy)ethanol
2-Propynoxyethanol
2-(Propargyloxy)ethanol
3-(2-Hydroxyethoxy)-1-propyne
2-(Prop-2-yn-1-yloxy)ethan-1-ol
2-Prop-2-ynoxyethanol
Ethanol, 2-(ethynyloxy)-
Identifiers:
SMILES:
C#CCOCCO
InChI:
InChI=1S/C5H8O2/c1-2-4-7-5-3-6/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 | 100.11699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.3715 | RDKit |
| molecular_mass | 100.12 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| cas-boiling-point | 80-90 °C @ Press: 12-14 Torr None | Legacy Database |
| cas-canonical-smile | C#CCOCCO None | Legacy Database |
| cas-density | 1.0251 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O2/c1-2-4-7-5-3-6/h1,6H,3-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GHGCQQRMJCSIBQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(2-Propyn-1-yloxy)ethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.73779999999999 | RDKit |
