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Molecule
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
Identifiers
CAS Registry Number
59278-00-1
SMILES
CC(=O)OCCOCOC(C)=O
InChI Key
XFEQOLXBMLXKDE-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O5/c1-6(8)11-4-3-10-5-12-7(2)9/h3-5H2,1-2H3
Names and Synonyms
- Ethanol, 2-[(Acetyloxy)Methoxy]-, 1-Acetate Synonym
- Ethanol, 2-[(acetyloxy)methoxy]-, 1-acetate Synonym
- Ethanol, 2-[(acetyloxy)methoxy]-, acetate Synonym
- Ethanol, 2-(hydroxymethoxy)-, diacetate Synonym
- 2-Acetoxyethyl acetoxymethyl ether Synonym
- 1,4-Diacetoxy-2-oxabutane Synonym
- (2-Acetoxyethoxy)methyl acetate Synonym
- 2-Oxa-1,4-butanediol diacetate Synonym
- 2-Acetoxymethoxyethyl acetate Synonym
- 2-(Acetyloxymethoxy)ethyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.168 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1382 g/cm3 @ 20 °C | 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 |
| 61.83 Ų | RDKit | |
| LogP | 0.0867 | RDKit |
| Molar Refractivity | 39.218 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 176.068473484 g/mol | RDKit |
| Boiling Point | 114-116 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 176.17 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O5.
