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Molecule
1,8-Diacetoxy-3,6-Dioxaoctane
CAS: 111-21-7 · C10H18O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-21-7
- Molecular Formula
- C10H18O6
- Molecular Mass
- 234.25 g/mol
Identifiers
CAS Registry Number
111-21-7
SMILES
CC(=O)OCCOCCOCCOC(C)=O
InChI Key
OVOUKWFJRHALDD-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3
Names and Synonyms
- 1,8-Diacetoxy-3,6-Dioxaoctane Synonym
- Ethanol, 2,2′-[1,2-ethanediylbis(oxy)]bis-, 1,1′-diacetate Synonym
- Triethylene glycol, diacetate Synonym
- Ethanol, 2,2′-[1,2-ethanediylbis(oxy)]bis-, diacetate Synonym
- Triglycol diacetate Synonym
- Estol 1593 Synonym
- NSC 2591 Synonym
- 1,8-Diacetoxy-3,6-dioxaoctane Synonym
- Clextral BC 21 Synonym
- 2-[2-(2-Acetyloxyethoxy)ethoxy]ethyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.25 g/mol | CAS Common Chemistry |
| 234.24799999999996 g/mol | RDKit | |
| 234.248 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.112 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 286 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCOCCOCCOC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVOUKWFJRHALDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -50 °C | CAS Common Chemistry |
| Name | 1,8-Diacetoxy-3,6-dioxaoctane | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | 0.14579999999999949 | RDKit |
| 0.1458 | RDKit | |
| Molar Refractivity | 54.90400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 234.110338296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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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 = 234.25 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O6.
