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2-Isopropoxyethanol
CAS: 109-59-1 | C5H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-59-1
Molecular Formula:
C5H12O2
Molecular Weight:
104.149 g/mol
Names and Synonyms:
2-Isopropoxyethanol
Ethanol, 2-(1-methylethoxy)-
Ethanol, 2-isopropoxy-
2-(1-Methylethoxy)ethanol
Dowanal EiPAT
Ethylene glycol isopropyl ether
Ethylene glycol monisopropyl ether
Ethylene glycol monoisopropyl ether
β-Hydroxyethyl isopropyl ether
2-Isopropoxyethanol
Isopropyl Cellosolve
Isopropyl Oxitol
Ucar AC
2-Isopropyloxyethanol
NSC 1259
2-[(1-Methylethyl)oxy]ethanol
2-(Propan-2-yloxy)ethanol
2-(Propan-2-yloxy)ethan-1-ol
Identifiers:
SMILES:
CC(C)OCCO
InChI:
InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3
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 | 104.149 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.083729624 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 | 0.4037 | RDKit |
| molecular_mass | 104.15 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 144 °C @ Press: 743 Torr None | Legacy Database |
| cas-canonical-smile | OCCOC(C)C None | Legacy Database |
| cas-density | 0.9030 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HCGFUIQPSOCUHI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Isopropoxyethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.173799999999986 | RDKit |
