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1,8-Diacetoxy-3,6-Dioxaoctane
CAS: 111-21-7 | C10H18O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-21-7
Molecular Formula:
C10H18O6
Molecular Mass:
234.25 g/mol
Names and Synonyms:
1,8-Diacetoxy-3,6-Dioxaoctane
Ethanol, 2,2′-[1,2-ethanediylbis(oxy)]bis-, 1,1′-diacetate
Triethylene glycol, diacetate
Ethanol, 2,2′-[1,2-ethanediylbis(oxy)]bis-, diacetate
Triglycol diacetate
Estol 1593
NSC 2591
1,8-Diacetoxy-3,6-dioxaoctane
Clextral BC 21
2-[2-(2-Acetyloxyethoxy)ethoxy]ethyl acetate
Identifiers:
SMILES:
CC(=O)OCCOCCOCCOC(C)=O
InChI:
InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3
Key Properties
Boiling Point
286 °C
CAS Common Chemistry
Melting Point
-50 °C
CAS Common Chemistry
Density
1.11 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 | 234.25 g/mol | CAS Common Chemistry |
| 234.24799999999996 g/mol | RDKit | |
| 234.110338296 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.112 g/cm3 @ Temp: 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 |
| Molar Refractivity | 54.90400000000004 | RDKit |
