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Glycol Monoacetate
CAS: 542-59-6 | C4H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-59-6
Molecular Formula:
C4H8O3
Molecular Mass:
104.10 g/mol
Names and Synonyms:
Glycol Monoacetate
1,2-Ethanediol, 1-acetate
Ethylene glycol, monoacetate
1,2-Ethanediol, monoacetate
Glycol monoacetate
2-Hydroxyethyl acetate
2-Acetoxyethanol
β-Hydroxyethyl acetate
Ethylenediol monoacetate
Monoacetyl ethylene glycol
NSC 9234
Ethylene glycol monoacetate
1-O-Acetyl Ethylene Glycol
Identifiers:
SMILES:
CC(=O)OCCO
InChI:
InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3
Key Properties
Boiling Point
188 °C
CAS Common Chemistry
Density
1.12 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 | 104.10 g/mol | CAS Common Chemistry |
| 104.105 g/mol | RDKit | |
| 104.047344116 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1186 g/cm3 @ Temp: 10.01 °C | CAS Common Chemistry | |
| Boiling Point | 188 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCO)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HXDLWJWIAHWIKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Glycol monoacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.4581999999999999 | RDKit |
| Molar Refractivity | 23.71879999999999 | RDKit |
