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Molecule
2,5,7,10-Tetraoxaundecane
CAS: 4431-83-8 · C7H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4431-83-8
- Molecular Formula
- C7H16O4
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
4431-83-8
SMILES
COCCOCOCCOC
InChI Key
QWRBKBNCFWPVJX-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O4/c1-8-3-5-10-7-11-6-4-9-2/h3-7H2,1-2H3
Names and Synonyms
- 2,5,7,10-Tetraoxaundecane Systematic Name
- Formaldehyde bis(2-methoxyethyl) acetal Synonym
- NSC 5225 Synonym
- 1-Methoxy-2-(2-methoxyethoxymethoxy)ethane Synonym
- 2,5,7,10-Tetraoxaundecane Synonym
- Methane, bis(2-methoxyethoxy)- Synonym
- Ethylene glycol monomethyl ether formal Synonym
- Bis(2-methoxyethoxy)methane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.201 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9947 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O(C)CCOCOCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O4/c1-8-3-5-10-7-11-6-4-9-2/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QWRBKBNCFWPVJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5,7,10-Tetraoxaundecane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 36.92 Ų | RDKit |
| LogP | 0.26990000000000003 | RDKit |
| 0.2699 | RDKit | |
| Molar Refractivity | 40.52300000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 164.104858992 g/mol | RDKit |
| Boiling Point | 100 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 164.20 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O4.
