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Ethanol, 2-[(Acetyloxy)Methoxy]-, 1-Acetate
CAS: 59278-00-1 | C7H12O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
59278-00-1
Molecular Formula:
C7H12O5
Molecular Mass:
176.17 g/mol
Names and Synonyms:
Ethanol, 2-[(Acetyloxy)Methoxy]-, 1-Acetate
Ethanol, 2-[(acetyloxy)methoxy]-, 1-acetate
Ethanol, 2-[(acetyloxy)methoxy]-, acetate
Ethanol, 2-(hydroxymethoxy)-, diacetate
2-Acetoxyethyl acetoxymethyl ether
1,4-Diacetoxy-2-oxabutane
(2-Acetoxyethoxy)methyl acetate
2-Oxa-1,4-butanediol diacetate
2-Acetoxymethoxyethyl acetate
2-(Acetyloxymethoxy)ethyl acetate
Identifiers:
SMILES:
CC(=O)OCCOCOC(C)=O
InChI:
InChI=1S/C7H12O5/c1-6(8)11-4-3-10-5-12-7(2)9/h3-5H2,1-2H3
Key Properties
Boiling Point
114-116 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.14 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 | 176.17 g/mol | CAS Common Chemistry |
| 176.168 g/mol | RDKit | |
| 176.068473484 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1382 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 114-116 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCOCCOC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O5/c1-6(8)11-4-3-10-5-12-7(2)9/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFEQOLXBMLXKDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanol, 2-[(acetyloxy)methoxy]-, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.830000000000005 Ų | RDKit |
| LogP | 0.0867 | RDKit |
| Molar Refractivity | 39.218 | RDKit |
