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Molecule
Glycol Monoacetate
CAS: 542-59-6 · C4H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 542-59-6
- Molecular Formula
- C4H8O3
- Molecular Mass
- 104.10 g/mol
Identifiers
CAS Registry Number
542-59-6
SMILES
CC(=O)OCCO
InChI Key
HXDLWJWIAHWIKI-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3
Names and Synonyms
- Glycol Monoacetate Common Name
- 1,2-Ethanediol, 1-acetate Synonym
- Ethylene glycol, monoacetate Synonym
- 1,2-Ethanediol, monoacetate Synonym
- Glycol monoacetate Synonym
- 2-Hydroxyethyl acetate Synonym
- 2-Acetoxyethanol Synonym
- β-Hydroxyethyl acetate Synonym
- Ethylenediol monoacetate Synonym
- Monoacetyl ethylene glycol Synonym
- NSC 9234 Synonym
- Ethylene glycol monoacetate Synonym
- 1-O-Acetyl Ethylene Glycol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.10 g/mol | CAS Common Chemistry |
| 104.105 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1186 g/cm3 @ 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 |
| -0.4582 | RDKit | |
| Molar Refractivity | 23.71879999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 104.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 104.10 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O3.
